1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea

C26H38N4O2S — CID 11282824

IUPAC1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc([C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cs1
InChIInChI=1S/C26H38N4O2S/c1-15(2)27-23(32)29-24-28-20(14-33-24)19-8-7-17-16-6-9-21-26(4,13-11-22(31)30(21)5)18(16)10-12-25(17,19)3/h11,13-19,21H,6-10,12H2,1-5H3,(H2,27,28,29,32)/t16-,17-,18-,19+,21+,25-,26+/m0/s1
InChIKeyXSHRIIPVFSOXQK-NNLDEBGWSA-N
MW470.68 g/mol
LogP5.40
Rot. Bonds3

About 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea

1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea (PubChem CID 11282824) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea
PubChem CID11282824
Molecular FormulaC26H38N4O2S
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc([C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cs1
InChIInChI=1S/C26H38N4O2S/c1-15(2)27-23(32)29-24-28-20(14-33-24)19-8-7-17-16-6-9-21-26(4,13-11-22(31)30(21)5)18(16)10-12-25(17,19)3/h11,13-19,21H,6-10,12H2,1-5H3,(H2,27,28,29,32)/t16-,17-,18-,19+,21+,25-,26+/m0/s1
InChIKeyXSHRIIPVFSOXQK-NNLDEBGWSA-N
XLogP5.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea (CID 11282824) is 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1nc([C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cs1.
What is the InChIKey of 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea?
The InChIKey is XSHRIIPVFSOXQK-NNLDEBGWSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-15(2)27-23(32)29-24-28-20(14-33-24)19-8-7-17-16-6-9-21-26(4,13-11-22(31)30(21)5)18(16)10-12-25(17,19)3/h11,13-19,21H,6-10,12H2,1-5H3,(H2,27,28,29,32)/t16-,17-,18-,19+,21+,25-,26+/m0/s1.
What are the key properties of 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea?
1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea has a molecular weight of 470.68 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-1,3-thiazol-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 11282824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).