[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C85H111Cl3N14O10 — CID 172936130

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(CC(=O)c4ccc(Cl)cc4)CC3)CC2)ccn1.CCOC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C/C(=N/OC)c4ccc(Cl)cc4)CC3)CC2)ccn1.CO/N=C(/CC1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H39ClN4O4.C29H38ClN5O4.C26H34ClN5O2/c1-30(2,3)39-29(38)33-27-19-22(8-13-32-27)20-34-14-11-24(12-15-34)28(37)35-16-9-21(10-17-35)18-26(36)23-4-6-25(31)7-5-23;1-3-39-29(37)32-27-19-22(8-13-31-27)20-34-14-11-24(12-15-34)28(36)35-16-9-21(10-17-35)18-26(33-38-2)23-4-6-25(30)7-5-23;1-34-30-24(21-2-4-23(27)5-3-21)16-19-7-14-32(15-8-19)26(33)22-9-12-31(13-10-22)18-20-6-11-29-25(28)17-20/h4-8,13,19,21,24H,9-12,14-18,20H2,1-3H3,(H,32,33,38);4-8,13,19,21,24H,3,9-12,14-18,20H2,1-2H3,(H,31,32,37);2-6,11,17,19,22H,7-10,12-16,18H2,1H3,(H2,28,29)/b;33-26-;30-24-
InChIKeyRBFLAEMNIVDANQ-ZXNNNPGUSA-N
MW1595.27 g/mol
LogP15.21
Rot. Bonds23

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 172936130) has the molecular formula C85H111Cl3N14O10 and a molecular weight of 1595.27 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
PubChem CID172936130
Molecular FormulaC85H111Cl3N14O10
Molecular Weight1595.27 g/mol
Exact Mass1592.77
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(CC(=O)c4ccc(Cl)cc4)CC3)CC2)ccn1.CCOC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C/C(=N/OC)c4ccc(Cl)cc4)CC3)CC2)ccn1.CO/N=C(/CC1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H39ClN4O4.C29H38ClN5O4.C26H34ClN5O2/c1-30(2,3)39-29(38)33-27-19-22(8-13-32-27)20-34-14-11-24(12-15-34)28(37)35-16-9-21(10-17-35)18-26(36)23-4-6-25(31)7-5-23;1-3-39-29(37)32-27-19-22(8-13-31-27)20-34-14-11-24(12-15-34)28(36)35-16-9-21(10-17-35)18-26(33-38-2)23-4-6-25(30)7-5-23;1-34-30-24(21-2-4-23(27)5-3-21)16-19-7-14-32(15-8-19)26(33)22-9-12-31(13-10-22)18-20-6-11-29-25(28)17-20/h4-8,13,19,21,24H,9-12,14-18,20H2,1-3H3,(H,32,33,38);4-8,13,19,21,24H,3,9-12,14-18,20H2,1-2H3,(H,31,32,37);2-6,11,17,19,22H,7-10,12-16,18H2,1H3,(H2,28,29)/b;33-26-;30-24-
InChIKeyRBFLAEMNIVDANQ-ZXNNNPGUSA-N
XLogP15.21
TPSA272.25 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.27
LogP ≤ 515.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 172936130) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(CC(=O)c4ccc(Cl)cc4)CC3)CC2)ccn1.CCOC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(C/C(=N/OC)c4ccc(Cl)cc4)CC3)CC2)ccn1.CO/N=C(/CC1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is RBFLAEMNIVDANQ-ZXNNNPGUSA-N. The full InChI is InChI=1S/C30H39ClN4O4.C29H38ClN5O4.C26H34ClN5O2/c1-30(2,3)39-29(38)33-27-19-22(8-13-32-27)20-34-14-11-24(12-15-34)28(37)35-16-9-21(10-17-35)18-26(36)23-4-6-25(31)7-5-23;1-3-39-29(37)32-27-19-22(8-13-31-27)20-34-14-11-24(12-15-34)28(36)35-16-9-21(10-17-35)18-26(33-38-2)23-4-6-25(30)7-5-23;1-34-30-24(21-2-4-23(27)5-3-21)16-19-7-14-32(15-8-19)26(33)22-9-12-31(13-10-22)18-20-6-11-29-25(28)17-20/h4-8,13,19,21,24H,9-12,14-18,20H2,1-3H3,(H,32,33,38);4-8,13,19,21,24H,3,9-12,14-18,20H2,1-2H3,(H,31,32,37);2-6,11,17,19,22H,7-10,12-16,18H2,1H3,(H2,28,29)/b;33-26-;30-24-.
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 1595.27 g/mol, XLogP of 15.21, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidin-1-yl]methanone;tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethyl N-[4-[[4-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 172936130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).