5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide

C31H30BrN5O5 — CID 167160573

IUPAC5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CC[C@]2(CN(C(=O)c3cncc4cc(O)ccc34)C[C@H]2C2C=CC=CC2)C1
InChIInChI=1S/C31H30BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-5,7-8,11-15,19,26,38H,6,9-10,16-18H2,1H3,(H,33,39)/t19?,26-,31+/m0/s1
InChIKeyOJNRGWRNFNXXCM-NFPCOSMSSA-N
MW632.52 g/mol
LogP5.07
Rot. Bonds5

About 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide

5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide (PubChem CID 167160573) has the molecular formula C31H30BrN5O5 and a molecular weight of 632.52 g/mol. Its IUPAC name is 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
PubChem CID167160573
Molecular FormulaC31H30BrN5O5
Molecular Weight632.52 g/mol
Exact Mass631.14
IUPAC Name5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CC[C@]2(CN(C(=O)c3cncc4cc(O)ccc34)C[C@H]2C2C=CC=CC2)C1
InChIInChI=1S/C31H30BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-5,7-8,11-15,19,26,38H,6,9-10,16-18H2,1H3,(H,33,39)/t19?,26-,31+/m0/s1
InChIKeyOJNRGWRNFNXXCM-NFPCOSMSSA-N
XLogP5.07
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide (CID 167160573) is 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CC[C@]2(CN(C(=O)c3cncc4cc(O)ccc34)C[C@H]2C2C=CC=CC2)C1.
What is the InChIKey of 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is OJNRGWRNFNXXCM-NFPCOSMSSA-N. The full InChI is InChI=1S/C31H30BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-5,7-8,11-15,19,26,38H,6,9-10,16-18H2,1H3,(H,33,39)/t19?,26-,31+/m0/s1.
What are the key properties of 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?
5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 632.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 167160573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).