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

C26H34ClN3O2 — CID 87676030

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)Nc4cccnc4Cl)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C26H34ClN3O2/c1-15-14-16-17-7-8-19(24(32)29-20-6-5-13-28-23(20)27)25(17,2)11-9-18(16)26(3)12-10-21(31)30(4)22(15)26/h5-6,13,16-19H,7-12,14H2,1-4H3,(H,29,32)/t16-,17-,18-,19+,25-,26+/m0/s1
InChIKeyKCJFWJAUYPEIFM-VHZWKFQISA-N
MW456.03 g/mol
LogP5.67
Rot. Bonds2

About (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 87676030) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID87676030
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)Nc4cccnc4Cl)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C26H34ClN3O2/c1-15-14-16-17-7-8-19(24(32)29-20-6-5-13-28-23(20)27)25(17,2)11-9-18(16)26(3)12-10-21(31)30(4)22(15)26/h5-6,13,16-19H,7-12,14H2,1-4H3,(H,29,32)/t16-,17-,18-,19+,25-,26+/m0/s1
InChIKeyKCJFWJAUYPEIFM-VHZWKFQISA-N
XLogP5.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 87676030) is (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)Nc4cccnc4Cl)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is KCJFWJAUYPEIFM-VHZWKFQISA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-15-14-16-17-7-8-19(24(32)29-20-6-5-13-28-23(20)27)25(17,2)11-9-18(16)26(3)12-10-21(31)30(4)22(15)26/h5-6,13,16-19H,7-12,14H2,1-4H3,(H,29,32)/t16-,17-,18-,19+,25-,26+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-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)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 456.03 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 87676030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).