(15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C29H26BrN5O3 — CID 91514641

IUPAC(15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC(C)(c1ccc(Br)cc1)c1nc(NC(=O)[C@@]2(C)CC3([N+](=O)[O-])c4ccccc4C2c2ccccc23)n[nH]1
InChIInChI=1S/C29H26BrN5O3/c1-27(2,17-12-14-18(30)15-13-17)24-31-26(34-33-24)32-25(36)28(3)16-29(35(37)38)21-10-6-4-8-19(21)23(28)20-9-5-7-11-22(20)29/h4-15,23H,16H2,1-3H3,(H2,31,32,33,34,36)/t23?,28-,29?/m0/s1
InChIKeyKRIOWUSHIZTZHO-NWPFNTSYSA-N
MW572.46 g/mol
LogP5.91
Rot. Bonds5

About (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

(15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 91514641) has the molecular formula C29H26BrN5O3 and a molecular weight of 572.46 g/mol. Its IUPAC name is (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name(15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID91514641
Molecular FormulaC29H26BrN5O3
Molecular Weight572.46 g/mol
Exact Mass571.12
IUPAC Name(15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC(C)(c1ccc(Br)cc1)c1nc(NC(=O)[C@@]2(C)CC3([N+](=O)[O-])c4ccccc4C2c2ccccc23)n[nH]1
InChIInChI=1S/C29H26BrN5O3/c1-27(2,17-12-14-18(30)15-13-17)24-31-26(34-33-24)32-25(36)28(3)16-29(35(37)38)21-10-6-4-8-19(21)23(28)20-9-5-7-11-22(20)29/h4-15,23H,16H2,1-3H3,(H2,31,32,33,34,36)/t23?,28-,29?/m0/s1
InChIKeyKRIOWUSHIZTZHO-NWPFNTSYSA-N
XLogP5.91
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 91514641) is (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC(C)(c1ccc(Br)cc1)c1nc(NC(=O)[C@@]2(C)CC3([N+](=O)[O-])c4ccccc4C2c2ccccc23)n[nH]1.
What is the InChIKey of (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is KRIOWUSHIZTZHO-NWPFNTSYSA-N. The full InChI is InChI=1S/C29H26BrN5O3/c1-27(2,17-12-14-18(30)15-13-17)24-31-26(34-33-24)32-25(36)28(3)16-29(35(37)38)21-10-6-4-8-19(21)23(28)20-9-5-7-11-22(20)29/h4-15,23H,16H2,1-3H3,(H2,31,32,33,34,36)/t23?,28-,29?/m0/s1.
What are the key properties of (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
(15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 572.46 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 91514641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).