1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol

C29H35ClN4O3S — CID 59927665

IUPAC1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn(C)cn1
InChIInChI=1S/C29H35ClN4O3S/c1-4-29(35,26-18-33(2)19-32-26)12-9-21-16-22-17-23(30)7-8-24(22)27(28-25(21)6-5-13-31-28)20-10-14-34(15-11-20)38(3,36)37/h5-8,13,16-20,27,35H,4,9-12,14-15H2,1-3H3
InChIKeyKVAONTKVLBERTE-UHFFFAOYSA-N
MW555.14 g/mol
LogP5.20
Rot. Bonds7

About 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol

1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol (PubChem CID 59927665) has the molecular formula C29H35ClN4O3S and a molecular weight of 555.14 g/mol. Its IUPAC name is 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol.

Molecular Properties

Compound Name1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol
PubChem CID59927665
Molecular FormulaC29H35ClN4O3S
Molecular Weight555.14 g/mol
Exact Mass554.21
IUPAC Name1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn(C)cn1
InChIInChI=1S/C29H35ClN4O3S/c1-4-29(35,26-18-33(2)19-32-26)12-9-21-16-22-17-23(30)7-8-24(22)27(28-25(21)6-5-13-31-28)20-10-14-34(15-11-20)38(3,36)37/h5-8,13,16-20,27,35H,4,9-12,14-15H2,1-3H3
InChIKeyKVAONTKVLBERTE-UHFFFAOYSA-N
XLogP5.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.14
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol with MolForge

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Related Compounds

tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
CID 44593866
cyclopentyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122512
N-tert-butyl-4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 59122517
propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122524
N-tert-butyl-4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 59122530
propan-2-yl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122532
cyclopentyl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122534
4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 59122535
4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 59122545
N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 46232040
propan-2-yl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46232102
cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46232103

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol?
The IUPAC name of 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol (CID 59927665) is 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol.
What is the SMILES notation for 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol?
The canonical SMILES for 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol is CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn(C)cn1.
What is the InChIKey of 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol?
The InChIKey is KVAONTKVLBERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O3S/c1-4-29(35,26-18-33(2)19-32-26)12-9-21-16-22-17-23(30)7-8-24(22)27(28-25(21)6-5-13-31-28)20-10-14-34(15-11-20)38(3,36)37/h5-8,13,16-20,27,35H,4,9-12,14-15H2,1-3H3.
What are the key properties of 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol?
1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol has a molecular weight of 555.14 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-(1-methylimidazol-4-yl)pentan-3-ol is sourced from PubChem (CID 59927665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).