(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C29H38N4O2 — CID 69056558

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)NCc4cc5ccccn5n4)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C29H38N4O2/c1-18-15-21-22-8-9-24(27(35)30-17-19-16-20-7-5-6-14-33(20)31-19)28(22,2)12-10-23(21)29(3)13-11-25(34)32(4)26(18)29/h5-7,14,16,21-24H,8-13,15,17H2,1-4H3,(H,30,35)/t21-,22-,23-,24+,28-,29+/m0/s1
InChIKeyFXPUTMAZHSWIFV-GTJLZOINSA-N
MW474.65 g/mol
LogP4.95
Rot. Bonds3

About (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 69056558) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID69056558
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)NCc4cc5ccccn5n4)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C29H38N4O2/c1-18-15-21-22-8-9-24(27(35)30-17-19-16-20-7-5-6-14-33(20)31-19)28(22,2)12-10-23(21)29(3)13-11-25(34)32(4)26(18)29/h5-7,14,16,21-24H,8-13,15,17H2,1-4H3,(H,30,35)/t21-,22-,23-,24+,28-,29+/m0/s1
InChIKeyFXPUTMAZHSWIFV-GTJLZOINSA-N
XLogP4.95
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 69056558) is (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CC1=C2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)NCc4cc5ccccn5n4)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is FXPUTMAZHSWIFV-GTJLZOINSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-18-15-21-22-8-9-24(27(35)30-17-19-16-20-7-5-6-14-33(20)31-19)28(22,2)12-10-23(21)29(3)13-11-25(34)32(4)26(18)29/h5-7,14,16,21-24H,8-13,15,17H2,1-4H3,(H,30,35)/t21-,22-,23-,24+,28-,29+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 69056558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).