[4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone

C42H48N4O2 — CID 138739925

IUPAC[4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone
SMILESNCc1cc(C(=O)C2CCCN(CC3CC3c3ccnc(-c4ccc(C(=O)C5CCCN(CC6CC6)C5)cc4)c3)C2)cc2ccccc12
InChIInChI=1S/C42H48N4O2/c43-23-36-20-35(19-31-5-1-2-8-38(31)36)42(48)34-7-4-18-46(26-34)27-37-21-39(37)32-15-16-44-40(22-32)29-11-13-30(14-12-29)41(47)33-6-3-17-45(25-33)24-28-9-10-28/h1-2,5,8,11-16,19-20,22,28,33-34,37,39H,3-4,6-7,9-10,17-18,21,23-27,43H2
InChIKeyGYALKFSXZRDMNU-UHFFFAOYSA-N
MW640.87 g/mol
LogP7.36
Rot. Bonds11

About [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone

[4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone (PubChem CID 138739925) has the molecular formula C42H48N4O2 and a molecular weight of 640.87 g/mol. Its IUPAC name is [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone
PubChem CID138739925
Molecular FormulaC42H48N4O2
Molecular Weight640.87 g/mol
Exact Mass640.38
IUPAC Name[4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone
SMILESNCc1cc(C(=O)C2CCCN(CC3CC3c3ccnc(-c4ccc(C(=O)C5CCCN(CC6CC6)C5)cc4)c3)C2)cc2ccccc12
InChIInChI=1S/C42H48N4O2/c43-23-36-20-35(19-31-5-1-2-8-38(31)36)42(48)34-7-4-18-46(26-34)27-37-21-39(37)32-15-16-44-40(22-32)29-11-13-30(14-12-29)41(47)33-6-3-17-45(25-33)24-28-9-10-28/h1-2,5,8,11-16,19-20,22,28,33-34,37,39H,3-4,6-7,9-10,17-18,21,23-27,43H2
InChIKeyGYALKFSXZRDMNU-UHFFFAOYSA-N
XLogP7.36
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

[1-(cyclopropylmethyl)piperidin-3-yl]-(8-methylnaphthalen-2-yl)methanone
CID 121479292
(6-bromonaphthalen-2-yl)-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methanone
CID 121479163
[1-(cyclopropylmethyl)piperidin-3-yl]-(6-methoxy-5-methylnaphthalen-2-yl)methanone
CID 121479074
2-[6-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
CID 121479119
(4-chlorophenyl)-[(3S)-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 42198031
(1-propylpiperidin-3-yl)-quinolin-6-ylmethanone
CID 121479164
(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
CID 95445434
[2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone
CID 134204237
[4-(1-hydroxyethyl)naphthalen-2-yl]-(1-methylpiperidin-3-yl)methanone
CID 145118570
[1-(cyclopropylmethyl)piperidin-4-yl]-phenylmethanone
CID 136515283
(4-phenylphenyl)-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 45178461
[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methanone
CID 134203310

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
The IUPAC name of [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone (CID 138739925) is [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone is NCc1cc(C(=O)C2CCCN(CC3CC3c3ccnc(-c4ccc(C(=O)C5CCCN(CC6CC6)C5)cc4)c3)C2)cc2ccccc12.
What is the InChIKey of [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
The InChIKey is GYALKFSXZRDMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O2/c43-23-36-20-35(19-31-5-1-2-8-38(31)36)42(48)34-7-4-18-46(26-34)27-37-21-39(37)32-15-16-44-40(22-32)29-11-13-30(14-12-29)41(47)33-6-3-17-45(25-33)24-28-9-10-28/h1-2,5,8,11-16,19-20,22,28,33-34,37,39H,3-4,6-7,9-10,17-18,21,23-27,43H2.
What are the key properties of [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
[4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone has a molecular weight of 640.87 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[[3-[4-(aminomethyl)naphthalene-2-carbonyl]piperidin-1-yl]methyl]cyclopropyl]-2-pyridinyl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 138739925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).