N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

C47H50ClN9O5S — CID 168721592

IUPACN-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
SMILESC=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCC(=O)N3CCN(CCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)ccc21
InChIInChI=1S/C47H50ClN9O5S/c1-5-41(59)57-38-10-7-6-9-35(38)36-27-33(13-16-39(36)57)46(61)50-19-26-62-25-17-42(60)55-23-21-54(22-24-55)20-8-18-49-40(58)28-37-45-53-52-31(4)56(45)47-43(29(2)30(3)63-47)44(51-37)32-11-14-34(48)15-12-32/h5-7,9-16,27,37H,1,8,17-26,28H2,2-4H3,(H,49,58)(H,50,61)/t37-/m0/s1
InChIKeyUCIUALJNYXMRAG-QNGWXLTQSA-N
MW888.50 g/mol
LogP6.61
Rot. Bonds15

About N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (PubChem CID 168721592) has the molecular formula C47H50ClN9O5S and a molecular weight of 888.50 g/mol. Its IUPAC name is N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
PubChem CID168721592
Molecular FormulaC47H50ClN9O5S
Molecular Weight888.50 g/mol
Exact Mass887.33
IUPAC NameN-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
SMILESC=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCC(=O)N3CCN(CCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)ccc21
InChIInChI=1S/C47H50ClN9O5S/c1-5-41(59)57-38-10-7-6-9-35(38)36-27-33(13-16-39(36)57)46(61)50-19-26-62-25-17-42(60)55-23-21-54(22-24-55)20-8-18-49-40(58)28-37-45-53-52-31(4)56(45)47-43(29(2)30(3)63-47)44(51-37)32-11-14-34(48)15-12-32/h5-7,9-16,27,37H,1,8,17-26,28H2,2-4H3,(H,49,58)(H,50,61)/t37-/m0/s1
InChIKeyUCIUALJNYXMRAG-QNGWXLTQSA-N
XLogP6.61
TPSA156.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.50
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The IUPAC name of N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (CID 168721592) is N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.
What is the SMILES notation for N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The canonical SMILES for N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is C=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCC(=O)N3CCN(CCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)ccc21.
What is the InChIKey of N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The InChIKey is UCIUALJNYXMRAG-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H50ClN9O5S/c1-5-41(59)57-38-10-7-6-9-35(38)36-27-33(13-16-39(36)57)46(61)50-19-26-62-25-17-42(60)55-23-21-54(22-24-55)20-8-18-49-40(58)28-37-45-53-52-31(4)56(45)47-43(29(2)30(3)63-47)44(51-37)32-11-14-34(48)15-12-32/h5-7,9-16,27,37H,1,8,17-26,28H2,2-4H3,(H,49,58)(H,50,61)/t37-/m0/s1.
What are the key properties of N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide has a molecular weight of 888.50 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[3-[[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]propyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is sourced from PubChem (CID 168721592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).