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

C30H33N4O3+ — CID 7083430

IUPAC(5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESC[NH+]1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H32N4O3/c1-30(2)17-22-27-21-7-5-4-6-19(21)8-10-23(27)31-29(28(22)26(35)18-30)20-9-11-24(25(16-20)34(36)37)33-14-12-32(3)13-15-33/h4-11,16,29,31H,12-15,17-18H2,1-3H3/p+1/t29-/m0/s1
InChIKeyOZPHOUWOQGNFCA-LJAQVGFWSA-O
MW497.62 g/mol
LogP4.39
Rot. Bonds3

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

(5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 7083430) has the molecular formula C30H33N4O3+ and a molecular weight of 497.62 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID7083430
Molecular FormulaC30H33N4O3+
Molecular Weight497.62 g/mol
Exact Mass497.25
IUPAC Name(5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESC[NH+]1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H32N4O3/c1-30(2)17-22-27-21-7-5-4-6-19(21)8-10-23(27)31-29(28(22)26(35)18-30)20-9-11-24(25(16-20)34(36)37)33-14-12-32(3)13-15-33/h4-11,16,29,31H,12-15,17-18H2,1-3H3/p+1/t29-/m0/s1
InChIKeyOZPHOUWOQGNFCA-LJAQVGFWSA-O
XLogP4.39
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
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 (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 7083430) is (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is C[NH+]1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is OZPHOUWOQGNFCA-LJAQVGFWSA-O. The full InChI is InChI=1S/C30H32N4O3/c1-30(2)17-22-27-21-7-5-4-6-19(21)8-10-23(27)31-29(28(22)26(35)18-30)20-9-11-24(25(16-20)34(36)37)33-14-12-32(3)13-15-33/h4-11,16,29,31H,12-15,17-18H2,1-3H3/p+1/t29-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 497.62 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 7083430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).