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

C31H33N3O3 — CID 27235526

IUPAC(5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1
InChIInChI=1S/C31H33N3O3/c1-19-12-14-33(15-13-19)26-11-9-21(34(36)37)16-23(26)30-29-24(17-31(2,3)18-27(29)35)28-22-7-5-4-6-20(22)8-10-25(28)32-30/h4-11,16,19,30,32H,12-15,17-18H2,1-3H3/t30-/m1/s1
InChIKeyNSICSGPCLHMDTC-SSEXGKCCSA-N
MW495.62 g/mol
LogP7.29
Rot. Bonds3

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

(5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 27235526) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID27235526
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name(5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1
InChIInChI=1S/C31H33N3O3/c1-19-12-14-33(15-13-19)26-11-9-21(34(36)37)16-23(26)30-29-24(17-31(2,3)18-27(29)35)28-22-7-5-4-6-20(22)8-10-25(28)32-30/h4-11,16,19,30,32H,12-15,17-18H2,1-3H3/t30-/m1/s1
InChIKeyNSICSGPCLHMDTC-SSEXGKCCSA-N
XLogP7.29
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 27235526) is (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1.
What is the InChIKey of (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is NSICSGPCLHMDTC-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-19-12-14-33(15-13-19)26-11-9-21(34(36)37)16-23(26)30-29-24(17-31(2,3)18-27(29)35)28-22-7-5-4-6-20(22)8-10-25(28)32-30/h4-11,16,19,30,32H,12-15,17-18H2,1-3H3/t30-/m1/s1.
What are the key properties of (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 495.62 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2-dimethyl-5-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 27235526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).