3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide

C27H39N3O2 — CID 57241253

IUPAC3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCC(=O)Nc5ccccn5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H39N3O2/c1-26-15-13-21-19(9-11-22-27(21,2)16-14-25(32)30(22)3)20(26)10-7-18(26)8-12-24(31)29-23-6-4-5-17-28-23/h4-6,17-22H,7-16H2,1-3H3,(H,28,29,31)/t18-,19+,20+,21+,22-,26-,27-/m1/s1
InChIKeyAPNRDPKPBNDYJJ-IJDMERAZSA-N
MW437.63 g/mol
LogP5.28
Rot. Bonds4

About 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide

3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide (PubChem CID 57241253) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide
PubChem CID57241253
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCC(=O)Nc5ccccn5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H39N3O2/c1-26-15-13-21-19(9-11-22-27(21,2)16-14-25(32)30(22)3)20(26)10-7-18(26)8-12-24(31)29-23-6-4-5-17-28-23/h4-6,17-22H,7-16H2,1-3H3,(H,28,29,31)/t18-,19+,20+,21+,22-,26-,27-/m1/s1
InChIKeyAPNRDPKPBNDYJJ-IJDMERAZSA-N
XLogP5.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide (CID 57241253) is 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCC(=O)Nc5ccccn5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is APNRDPKPBNDYJJ-IJDMERAZSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-26-15-13-21-19(9-11-22-27(21,2)16-14-25(32)30(22)3)20(26)10-7-18(26)8-12-24(31)29-23-6-4-5-17-28-23/h4-6,17-22H,7-16H2,1-3H3,(H,28,29,31)/t18-,19+,20+,21+,22-,26-,27-/m1/s1.
What are the key properties of 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide?
3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 437.63 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 57241253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).