N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

C39H36ClN7O4S — CID 163904311

IUPACN-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
SMILESC=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)ccc21
InChIInChI=1S/C39H36ClN7O4S/c1-5-34(49)47-31-9-7-6-8-28(31)29-20-26(12-15-32(29)47)38(50)42-17-19-51-18-16-41-33(48)21-30-37-45-44-24(4)46(37)39-35(22(2)23(3)52-39)36(43-30)25-10-13-27(40)14-11-25/h5-15,20,30H,1,16-19,21H2,2-4H3,(H,41,48)(H,42,50)/t30-/m0/s1
InChIKeyQMONTGMFIFJWQE-PMERELPUSA-N
MW734.28 g/mol
LogP6.69
Rot. Bonds11

About N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (PubChem CID 163904311) has the molecular formula C39H36ClN7O4S and a molecular weight of 734.28 g/mol. Its IUPAC name is N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
PubChem CID163904311
Molecular FormulaC39H36ClN7O4S
Molecular Weight734.28 g/mol
Exact Mass733.22
IUPAC NameN-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
SMILESC=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)ccc21
InChIInChI=1S/C39H36ClN7O4S/c1-5-34(49)47-31-9-7-6-8-28(31)29-20-26(12-15-32(29)47)38(50)42-17-19-51-18-16-41-33(48)21-30-37-45-44-24(4)46(37)39-35(22(2)23(3)52-39)36(43-30)25-10-13-27(40)14-11-25/h5-15,20,30H,1,16-19,21H2,2-4H3,(H,41,48)(H,42,50)/t30-/m0/s1
InChIKeyQMONTGMFIFJWQE-PMERELPUSA-N
XLogP6.69
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.28
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The IUPAC name of N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (CID 163904311) is N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The canonical SMILES for N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is C=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)ccc21.
What is the InChIKey of N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The InChIKey is QMONTGMFIFJWQE-PMERELPUSA-N. The full InChI is InChI=1S/C39H36ClN7O4S/c1-5-34(49)47-31-9-7-6-8-28(31)29-20-26(12-15-32(29)47)38(50)42-17-19-51-18-16-41-33(48)21-30-37-45-44-24(4)46(37)39-35(22(2)23(3)52-39)36(43-30)25-10-13-27(40)14-11-25/h5-15,20,30H,1,16-19,21H2,2-4H3,(H,41,48)(H,42,50)/t30-/m0/s1.
What are the key properties of N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide has a molecular weight of 734.28 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is sourced from PubChem (CID 163904311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).