1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea

C26H37N3O2 — CID 67676505

IUPAC1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea
SMILESCC1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(NC(=O)Nc5ccccc5)CC[C@H]4[C@@H]3CCN12
InChIInChI=1S/C26H37N3O2/c1-17-22(30)12-15-26(3)21-11-14-25(2)20(19(21)13-16-29(17)26)9-10-23(25)28-24(31)27-18-7-5-4-6-8-18/h4-8,17,19-21,23H,9-16H2,1-3H3,(H2,27,28,31)/t17?,19-,20-,21-,23?,25-,26+/m0/s1
InChIKeyHUNVAYCUWZYRGO-IKNJUVGOSA-N
MW423.60 g/mol
LogP4.84
Rot. Bonds2

About 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea

1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea (PubChem CID 67676505) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea
PubChem CID67676505
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea
SMILESCC1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(NC(=O)Nc5ccccc5)CC[C@H]4[C@@H]3CCN12
InChIInChI=1S/C26H37N3O2/c1-17-22(30)12-15-26(3)21-11-14-25(2)20(19(21)13-16-29(17)26)9-10-23(25)28-24(31)27-18-7-5-4-6-8-18/h4-8,17,19-21,23H,9-16H2,1-3H3,(H2,27,28,31)/t17?,19-,20-,21-,23?,25-,26+/m0/s1
InChIKeyHUNVAYCUWZYRGO-IKNJUVGOSA-N
XLogP4.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea?
The IUPAC name of 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea (CID 67676505) is 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea?
The canonical SMILES for 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea is CC1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(NC(=O)Nc5ccccc5)CC[C@H]4[C@@H]3CCN12.
What is the InChIKey of 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea?
The InChIKey is HUNVAYCUWZYRGO-IKNJUVGOSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-17-22(30)12-15-26(3)21-11-14-25(2)20(19(21)13-16-29(17)26)9-10-23(25)28-24(31)27-18-7-5-4-6-8-18/h4-8,17,19-21,23H,9-16H2,1-3H3,(H2,27,28,31)/t17?,19-,20-,21-,23?,25-,26+/m0/s1.
What are the key properties of 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea?
1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea has a molecular weight of 423.60 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,3bS,10aR,10bS,12aS)-7,10a,12a-trimethyl-8-oxo-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-1-yl]-3-phenylurea is sourced from PubChem (CID 67676505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).