(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione

C22H33N3O3 — CID 91194577

IUPAC(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione
SMILESC[C@]12CCC(NO[C@@H]3CCNC3)=CC1NC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H33N3O3/c1-21-8-5-13(25-28-14-7-10-23-12-14)11-17(21)24-20(27)19-15-3-4-18(26)22(15,2)9-6-16(19)21/h11,14-17,19,23,25H,3-10,12H2,1-2H3,(H,24,27)/t14-,15+,16+,17?,19+,21-,22+/m1/s1
InChIKeyUAYIAEXJSIOFLY-WTCGVPIVSA-N
MW387.52 g/mol
LogP2.06
Rot. Bonds3

About (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione

(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione (PubChem CID 91194577) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione
PubChem CID91194577
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione
SMILESC[C@]12CCC(NO[C@@H]3CCNC3)=CC1NC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H33N3O3/c1-21-8-5-13(25-28-14-7-10-23-12-14)11-17(21)24-20(27)19-15-3-4-18(26)22(15,2)9-6-16(19)21/h11,14-17,19,23,25H,3-10,12H2,1-2H3,(H,24,27)/t14-,15+,16+,17?,19+,21-,22+/m1/s1
InChIKeyUAYIAEXJSIOFLY-WTCGVPIVSA-N
XLogP2.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione (CID 91194577) is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione is C[C@]12CCC(NO[C@@H]3CCNC3)=CC1NC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione?
The InChIKey is UAYIAEXJSIOFLY-WTCGVPIVSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-21-8-5-13(25-28-14-7-10-23-12-14)11-17(21)24-20(27)19-15-3-4-18(26)22(15,2)9-6-16(19)21/h11,14-17,19,23,25H,3-10,12H2,1-2H3,(H,24,27)/t14-,15+,16+,17?,19+,21-,22+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione?
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione has a molecular weight of 387.52 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione is sourced from PubChem (CID 91194577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).