1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea

C25H43N3O2 — CID 57167609

About 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea

1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea (PubChem CID 57167609) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea
• PubChem CID: 57167609
• Molecular Formula: C25H43N3O2
• Molecular Weight: 417.64 g/mol
• Exact Mass: 417.34
• IUPAC Name: 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)NCC1C(C)C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C25H43N3O2/c1-15(2)27-23(30)26-14-20-16(3)13-19-17-7-8-21-25(5,12-10-22(29)28(21)6)18(17)9-11-24(19,20)4/h15-21H,7-14H2,1-6H3,(H2,26,27,30)/t16?,17-,18-,19+,20?,21?,24+,25-/m1/s1
• InChIKey: JFKCZTSEOYMSJT-FHBYBRHDSA-N
• XLogP: 4.42
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea?

The IUPAC name of 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea (CID 57167609) is 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC1C(C)C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea?

The InChIKey is JFKCZTSEOYMSJT-FHBYBRHDSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-15(2)27-23(30)26-14-20-16(3)13-19-17-7-8-21-25(5,12-10-22(29)28(21)6)18(17)9-11-24(19,20)4/h15-21H,7-14H2,1-6H3,(H2,26,27,30)/t16?,17-,18-,19+,20?,21?,24+,25-/m1/s1.

What are the key properties of 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea?

1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea has a molecular weight of 417.64 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3aS,3bS,9aR,9bR,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 57167609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).