(4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C31H44N2O3 — CID 169311955

IUPAC(4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCOc2cccnc21)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44N2O3/c1-20(6-11-28(35)33-17-18-36-27-5-4-16-32-29(27)33)24-9-10-25-23-8-7-21-19-22(34)12-14-30(21,2)26(23)13-15-31(24,25)3/h4-5,7,16,20,22-26,34H,6,8-15,17-19H2,1-3H3/t20-,22+,23+,24-,25+,26+,30+,31-/m1/s1
InChIKeyRMDCDVHSPZMPHK-HCJGDWAISA-N
MW492.70 g/mol
LogP6.16
Rot. Bonds4

About (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

(4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 169311955) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
PubChem CID169311955
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name(4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCOc2cccnc21)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44N2O3/c1-20(6-11-28(35)33-17-18-36-27-5-4-16-32-29(27)33)24-9-10-25-23-8-7-21-19-22(34)12-14-30(21,2)26(23)13-15-31(24,25)3/h4-5,7,16,20,22-26,34H,6,8-15,17-19H2,1-3H3/t20-,22+,23+,24-,25+,26+,30+,31-/m1/s1
InChIKeyRMDCDVHSPZMPHK-HCJGDWAISA-N
XLogP6.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The IUPAC name of (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 169311955) is (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.
What is the SMILES notation for (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The canonical SMILES for (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is C[C@H](CCC(=O)N1CCOc2cccnc21)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The InChIKey is RMDCDVHSPZMPHK-HCJGDWAISA-N. The full InChI is InChI=1S/C31H44N2O3/c1-20(6-11-28(35)33-17-18-36-27-5-4-16-32-29(27)33)24-9-10-25-23-8-7-21-19-22(34)12-14-30(21,2)26(23)13-15-31(24,25)3/h4-5,7,16,20,22-26,34H,6,8-15,17-19H2,1-3H3/t20-,22+,23+,24-,25+,26+,30+,31-/m1/s1.
What are the key properties of (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
(4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 492.70 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 169311955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).