(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

C29H28N4O4 — CID 127252692

IUPAC(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
SMILESO=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12)N1CCc2ccccc2C1
InChIInChI=1S/C29H28N4O4/c34-27-7-3-6-25-21-12-22(17-31(25)27)28-24(29(35)30-11-10-18-4-1-2-5-19(18)15-30)14-20-13-23(33(36)37)8-9-26(20)32(28)16-21/h1-9,13,21-22,24,28H,10-12,14-17H2/t21?,22?,24-,28+/m1/s1
InChIKeyYXRCFXPFOLGFTI-BTRSNBJZSA-N
MW496.57 g/mol
LogP3.51
Rot. Bonds2

About (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one (PubChem CID 127252692) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one.

Molecular Properties

Compound Name(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
PubChem CID127252692
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
SMILESO=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12)N1CCc2ccccc2C1
InChIInChI=1S/C29H28N4O4/c34-27-7-3-6-25-21-12-22(17-31(25)27)28-24(29(35)30-11-10-18-4-1-2-5-19(18)15-30)14-20-13-23(33(36)37)8-9-26(20)32(28)16-21/h1-9,13,21-22,24,28H,10-12,14-17H2/t21?,22?,24-,28+/m1/s1
InChIKeyYXRCFXPFOLGFTI-BTRSNBJZSA-N
XLogP3.51
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
CID 171157188
ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate
CID 155486559
(2S,3R)-3-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
CID 135639815
methyl (1R,2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate
CID 131664759
methyl (1S,2S,3R,13S)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate
CID 25427669
(2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 171153039
(2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 127253768
7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
CID 163183152
(2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 135639899
N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
CID 163160178
2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624245
(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
CID 163125391

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?
The IUPAC name of (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one (CID 127252692) is (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one.
What is the SMILES notation for (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?
The canonical SMILES for (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one is O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12)N1CCc2ccccc2C1.
What is the InChIKey of (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?
The InChIKey is YXRCFXPFOLGFTI-BTRSNBJZSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-27-7-3-6-25-21-12-22(17-31(25)27)28-24(29(35)30-11-10-18-4-1-2-5-19(18)15-30)14-20-13-23(33(36)37)8-9-26(20)32(28)16-21/h1-9,13,21-22,24,28H,10-12,14-17H2/t21?,22?,24-,28+/m1/s1.
What are the key properties of (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?
(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one has a molecular weight of 496.57 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one is sourced from PubChem (CID 127252692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).