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

C33H36N4O5 — CID 7869916

IUPAC(5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C33H36N4O5/c1-33(2)19-24-30-22-6-4-3-5-21(22)7-8-25(30)34-32(31(24)29(38)20-33)23-17-28(37(39)40)27(36-11-15-42-16-12-36)18-26(23)35-9-13-41-14-10-35/h3-8,17-18,32,34H,9-16,19-20H2,1-2H3/t32-/m0/s1
InChIKeyKIJQWXOZLHENIS-YTTGMZPUSA-N
MW568.67 g/mol
LogP5.73
Rot. Bonds4

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

(5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 7869916) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID7869916
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Name(5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C33H36N4O5/c1-33(2)19-24-30-22-6-4-3-5-21(22)7-8-25(30)34-32(31(24)29(38)20-33)23-17-28(37(39)40)27(36-11-15-42-16-12-36)18-26(23)35-9-13-41-14-10-35/h3-8,17-18,32,34H,9-16,19-20H2,1-2H3/t32-/m0/s1
InChIKeyKIJQWXOZLHENIS-YTTGMZPUSA-N
XLogP5.73
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 7869916) is (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1.
What is the InChIKey of (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is KIJQWXOZLHENIS-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-33(2)19-24-30-22-6-4-3-5-21(22)7-8-25(30)34-32(31(24)29(38)20-33)23-17-28(37(39)40)27(36-11-15-42-16-12-36)18-26(23)35-9-13-41-14-10-35/h3-8,17-18,32,34H,9-16,19-20H2,1-2H3/t32-/m0/s1.
What are the key properties of (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 568.67 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,4-dimorpholin-4-yl-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 7869916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).