(13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C30H39N3O2 — CID 174196242

About (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 174196242) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 174196242
• Molecular Formula: C30H39N3O2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.30
• IUPAC Name: (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CCC3c4ccccc4CCC3C1C(CCCNc1ccc(N3CCOCC3)cn1)CC2=O
• InChI: InChI=1S/C30H39N3O2/c1-30-13-12-25-24-7-3-2-5-21(24)8-10-26(25)29(30)22(19-27(30)34)6-4-14-31-28-11-9-23(20-32-28)33-15-17-35-18-16-33/h2-3,5,7,9,11,20,22,25-26,29H,4,6,8,10,12-19H2,1H3,(H,31,32)/t22?,25?,26?,29?,30-/m1/s1
• InChIKey: CUHIPBVSMDTKGZ-NSKKIWJKSA-N
• XLogP: 5.46
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 174196242) is (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3c4ccccc4CCC3C1C(CCCNc1ccc(N3CCOCC3)cn1)CC2=O.

What is the InChIKey of (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is CUHIPBVSMDTKGZ-NSKKIWJKSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-30-13-12-25-24-7-3-2-5-21(24)8-10-26(25)29(30)22(19-27(30)34)6-4-14-31-28-11-9-23(20-32-28)33-15-17-35-18-16-33/h2-3,5,7,9,11,20,22,25-26,29H,4,6,8,10,12-19H2,1H3,(H,31,32)/t22?,25?,26?,29?,30-/m1/s1.

What are the key properties of (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 473.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,15R)-13-methyl-15-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 174196242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).