N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide

C25H27N3O3 — CID 1240763

IUPACN-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O3/c29-25(15-7-9-19(10-8-15)28(30)31)26-18-11-22-20-5-1-3-16(20)13-27-14-17-4-2-6-21(17)23(12-18)24(22)27/h7-12,16-17,20-21H,1-6,13-14H2,(H,26,29)/t16-,17-,20-,21-/m1/s1
InChIKeyDVVOTUXKOYRRNA-DEPWHIHDSA-N
MW417.51 g/mol
LogP5.45
Rot. Bonds3

About N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide

N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide (PubChem CID 1240763) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide
PubChem CID1240763
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O3/c29-25(15-7-9-19(10-8-15)28(30)31)26-18-11-22-20-5-1-3-16(20)13-27-14-17-4-2-6-21(17)23(12-18)24(22)27/h7-12,16-17,20-21H,1-6,13-14H2,(H,26,29)/t16-,17-,20-,21-/m1/s1
InChIKeyDVVOTUXKOYRRNA-DEPWHIHDSA-N
XLogP5.45
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid
CID 7661951
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide
CID 104938740
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
N-(3-chloro-5-fluorophenyl)-4-nitrobenzamide
CID 135306683
2-chloro-5-[(4-nitrobenzoyl)amino]benzoate
CID 7473349
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
N-[4-acetyl-3-(hydrazinecarbonyl)phenyl]-4-nitrobenzamide
CID 54400457

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide?
The IUPAC name of N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide (CID 1240763) is N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide is O=C(Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@@H]21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide?
The InChIKey is DVVOTUXKOYRRNA-DEPWHIHDSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-25(15-7-9-19(10-8-15)28(30)31)26-18-11-22-20-5-1-3-16(20)13-27-14-17-4-2-6-21(17)23(12-18)24(22)27/h7-12,16-17,20-21H,1-6,13-14H2,(H,26,29)/t16-,17-,20-,21-/m1/s1.
What are the key properties of N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide?
N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide has a molecular weight of 417.51 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide is sourced from PubChem (CID 1240763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).