3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid

C50H59Cl2N5O7S2 — CID 158624978

IUPAC3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
SMILESCCN(CC)C(=O)CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)O)c3cccnc32)CC1
InChIInChI=1S/C27H34ClN3O3S.C23H25ClN2O4S/c1-4-30(5-2)25(32)11-8-20-17-21-18-22(28)9-10-23(21)26(27-24(20)7-6-14-29-27)19-12-15-31(16-13-19)35(3,33)34;1-31(29,30)26-11-8-15(9-12-26)22-19-6-5-18(24)14-17(19)13-16(4-7-21(27)28)20-3-2-10-25-23(20)22/h6-7,9-10,14,17-19,26H,4-5,8,11-13,15-16H2,1-3H3;2-3,5-6,10,13-15,22H,4,7-9,11-12H2,1H3,(H,27,28)
InChIKeyHYMAGUJDNXRAFB-UHFFFAOYSA-N
MW977.09 g/mol
LogP9.30
Rot. Bonds12

About 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid

3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid (PubChem CID 158624978) has the molecular formula C50H59Cl2N5O7S2 and a molecular weight of 977.09 g/mol. Its IUPAC name is 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
PubChem CID158624978
Molecular FormulaC50H59Cl2N5O7S2
Molecular Weight977.09 g/mol
Exact Mass975.32
IUPAC Name3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
SMILESCCN(CC)C(=O)CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)O)c3cccnc32)CC1
InChIInChI=1S/C27H34ClN3O3S.C23H25ClN2O4S/c1-4-30(5-2)25(32)11-8-20-17-21-18-22(28)9-10-23(21)26(27-24(20)7-6-14-29-27)19-12-15-31(16-13-19)35(3,33)34;1-31(29,30)26-11-8-15(9-12-26)22-19-6-5-18(24)14-17(19)13-16(4-7-21(27)28)20-3-2-10-25-23(20)22/h6-7,9-10,14,17-19,26H,4-5,8,11-13,15-16H2,1-3H3;2-3,5-6,10,13-15,22H,4,7-9,11-12H2,1H3,(H,27,28)
InChIKeyHYMAGUJDNXRAFB-UHFFFAOYSA-N
XLogP9.30
TPSA158.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.09
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
The IUPAC name of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid (CID 158624978) is 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid.
What is the SMILES notation for 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
The canonical SMILES for 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid is CCN(CC)C(=O)CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)O)c3cccnc32)CC1.
What is the InChIKey of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
The InChIKey is HYMAGUJDNXRAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3S.C23H25ClN2O4S/c1-4-30(5-2)25(32)11-8-20-17-21-18-22(28)9-10-23(21)26(27-24(20)7-6-14-29-27)19-12-15-31(16-13-19)35(3,33)34;1-31(29,30)26-11-8-15(9-12-26)22-19-6-5-18(24)14-17(19)13-16(4-7-21(27)28)20-3-2-10-25-23(20)22/h6-7,9-10,14,17-19,26H,4-5,8,11-13,15-16H2,1-3H3;2-3,5-6,10,13-15,22H,4,7-9,11-12H2,1H3,(H,27,28).
What are the key properties of 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid has a molecular weight of 977.09 g/mol, XLogP of 9.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid is sourced from PubChem (CID 158624978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).