5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C37H37N3O3 — CID 2869172

IUPAC5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C37H37N3O3/c1-37(2)22-29-34-28-11-7-6-10-26(28)12-14-30(34)38-36(35(29)33(41)23-37)27-13-15-31(32(21-27)40(42)43)39-18-16-25(17-19-39)20-24-8-4-3-5-9-24/h3-15,21,25,36,38H,16-20,22-23H2,1-2H3
InChIKeyGLRWJYMPXPOFQD-UHFFFAOYSA-N
MW571.72 g/mol
LogP8.52
Rot. Bonds5

About 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2869172) has the molecular formula C37H37N3O3 and a molecular weight of 571.72 g/mol. Its IUPAC name is 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID2869172
Molecular FormulaC37H37N3O3
Molecular Weight571.72 g/mol
Exact Mass571.28
IUPAC Name5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C37H37N3O3/c1-37(2)22-29-34-28-11-7-6-10-26(28)12-14-30(34)38-36(35(29)33(41)23-37)27-13-15-31(32(21-27)40(42)43)39-18-16-25(17-19-39)20-24-8-4-3-5-9-24/h3-15,21,25,36,38H,16-20,22-23H2,1-2H3
InChIKeyGLRWJYMPXPOFQD-UHFFFAOYSA-N
XLogP8.52
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 58.52
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2869172) is 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is GLRWJYMPXPOFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O3/c1-37(2)22-29-34-28-11-7-6-10-26(28)12-14-30(34)38-36(35(29)33(41)23-37)27-13-15-31(32(21-27)40(42)43)39-18-16-25(17-19-39)20-24-8-4-3-5-9-24/h3-15,21,25,36,38H,16-20,22-23H2,1-2H3.
What are the key properties of 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 571.72 g/mol, XLogP of 8.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2869172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).