CID 161010257

C64H87BCl4N6NaO15S2 — CID 161010257

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CC(Cc3ccc(Cl)cc3)N(S(C)(=O)=O)CC2Cc2ccc(Cl)cc2)CC1.CS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)NCC1Cc1ccc(Cl)cc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H39Cl2N3O4S.C19H22Cl2N2O2S.C10H17NO3.C4H6O4.C2H3BO2.Na/c1-29(2,3)38-28(35)32-15-13-25(14-16-32)33-19-27(18-22-7-11-24(31)12-8-22)34(39(4,36)37)20-26(33)17-21-5-9-23(30)10-6-21;1-26(24,25)23-13-18(10-14-2-6-16(20)7-3-14)22-12-19(23)11-15-4-8-17(21)9-5-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-12,25-27H,13-20H2,1-4H3;2-9,18-19,22H,10-13H2,1H3;4-7H2,1-3H3;1-2H3;1H3;/q;;;;-1;+1
InChIKeyPVOPORLVSCJAKH-UHFFFAOYSA-N
MW1420.17 g/mol
LogP7.12
Rot. Bonds11

About CID 161010257

CID 161010257 (PubChem CID 161010257) has the molecular formula C64H87BCl4N6NaO15S2 and a molecular weight of 1420.17 g/mol.

Molecular Properties

Compound NameCID 161010257
PubChem CID161010257
Molecular FormulaC64H87BCl4N6NaO15S2
Molecular Weight1420.17 g/mol
Exact Mass1417.44
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CC(Cc3ccc(Cl)cc3)N(S(C)(=O)=O)CC2Cc2ccc(Cl)cc2)CC1.CS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)NCC1Cc1ccc(Cl)cc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H39Cl2N3O4S.C19H22Cl2N2O2S.C10H17NO3.C4H6O4.C2H3BO2.Na/c1-29(2,3)38-28(35)32-15-13-25(14-16-32)33-19-27(18-22-7-11-24(31)12-8-22)34(39(4,36)37)20-26(33)17-21-5-9-23(30)10-6-21;1-26(24,25)23-13-18(10-14-2-6-16(20)7-3-14)22-12-19(23)11-15-4-8-17(21)9-5-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-12,25-27H,13-20H2,1-4H3;2-9,18-19,22H,10-13H2,1H3;4-7H2,1-3H3;1-2H3;1H3;/q;;;;-1;+1
InChIKeyPVOPORLVSCJAKH-UHFFFAOYSA-N
XLogP7.12
TPSA245.08 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.17
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 126668105
(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine
CID 126670146
(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
CID 157266073
tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
CID 155577050
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate
CID 126668163
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
CID 126642112
(6S)-3,6-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-2-one
CID 126669797
(3S)-3-amino-4-(4-chlorophenyl)-2-methylbutan-2-ol;tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2,2-dimethylmorpholin-4-yl]piperidine-1-carboxylate
CID 159796959
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039

Frequently Asked Questions

What is the IUPAC name of CID 161010257?
The IUPAC name of CID 161010257 (CID 161010257) is not available.
What is the SMILES notation for CID 161010257?
The canonical SMILES for CID 161010257 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CC(Cc3ccc(Cl)cc3)N(S(C)(=O)=O)CC2Cc2ccc(Cl)cc2)CC1.CS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)NCC1Cc1ccc(Cl)cc1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 161010257?
The InChIKey is PVOPORLVSCJAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O4S.C19H22Cl2N2O2S.C10H17NO3.C4H6O4.C2H3BO2.Na/c1-29(2,3)38-28(35)32-15-13-25(14-16-32)33-19-27(18-22-7-11-24(31)12-8-22)34(39(4,36)37)20-26(33)17-21-5-9-23(30)10-6-21;1-26(24,25)23-13-18(10-14-2-6-16(20)7-3-14)22-12-19(23)11-15-4-8-17(21)9-5-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-12,25-27H,13-20H2,1-4H3;2-9,18-19,22H,10-13H2,1H3;4-7H2,1-3H3;1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 161010257?
CID 161010257 has a molecular weight of 1420.17 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161010257 is sourced from PubChem (CID 161010257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).