(6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile

C27H29N5O — CID 10939085

IUPAC(6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile
SMILESCCOc1nc2c(c(-c3ccccc3)c1C#N)CC(C#N)(C#N)[C@H]1C[C@@H](C(C)(C)C)CCN21
InChIInChI=1S/C27H29N5O/c1-5-33-25-21(15-28)23(18-9-7-6-8-10-18)20-14-27(16-29,17-30)22-13-19(26(2,3)4)11-12-32(22)24(20)31-25/h6-10,19,22H,5,11-14H2,1-4H3/t19-,22+/m0/s1
InChIKeyGPCKHHAGPXCGQT-SIKLNZKXSA-N
MW439.56 g/mol
LogP5.24
Rot. Bonds3

About (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile

(6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile (PubChem CID 10939085) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile.

Molecular Properties

Compound Name(6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile
PubChem CID10939085
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name(6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile
SMILESCCOc1nc2c(c(-c3ccccc3)c1C#N)CC(C#N)(C#N)[C@H]1C[C@@H](C(C)(C)C)CCN21
InChIInChI=1S/C27H29N5O/c1-5-33-25-21(15-28)23(18-9-7-6-8-10-18)20-14-27(16-29,17-30)22-13-19(26(2,3)4)11-12-32(22)24(20)31-25/h6-10,19,22H,5,11-14H2,1-4H3/t19-,22+/m0/s1
InChIKeyGPCKHHAGPXCGQT-SIKLNZKXSA-N
XLogP5.24
TPSA96.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile with MolForge

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Related Compounds

3-amino-6-ethoxy-4-phenyl-1H-pyrrolo[2,3-b]pyridine-2,5-dicarbonitrile
CID 86291562
2-(dimethylamino)-7-ethoxy-5-phenyl-4-piperidin-1-ylpyrido[2,3-d]pyrimidine-6-carbonitrile
CID 171988953
ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
CID 155559537
2-ethoxy-4-phenyl-7-[(E)-2-phenylethenyl]-1,8-naphthyridine-3-carbonitrile
CID 15191501
2-ethoxy-4-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
CID 14936511
4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile
CID 171988952
2-[(3-ethoxyquinoxalin-2-yl)amino]-4,5-diphenylfuran-3-carbonitrile
CID 2324827
2-ethoxy-6-oxo-4-phenylindeno[1,2-b][1,8]naphthyridine-3-carbonitrile
CID 15261533
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003964
2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22004005
6-cyano-7-ethoxy-2-methyl-5-phenyl-1,8-naphthyridine-3-carboxamide
CID 15189178

Frequently Asked Questions

What is the IUPAC name of (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile?
The IUPAC name of (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile (CID 10939085) is (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile.
What is the SMILES notation for (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile?
The canonical SMILES for (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile is CCOc1nc2c(c(-c3ccccc3)c1C#N)CC(C#N)(C#N)[C@H]1C[C@@H](C(C)(C)C)CCN21.
What is the InChIKey of (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile?
The InChIKey is GPCKHHAGPXCGQT-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H29N5O/c1-5-33-25-21(15-28)23(18-9-7-6-8-10-18)20-14-27(16-29,17-30)22-13-19(26(2,3)4)11-12-32(22)24(20)31-25/h6-10,19,22H,5,11-14H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile?
(6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile has a molecular weight of 439.56 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S)-8-tert-butyl-2-ethoxy-4-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a][1,8]naphthyridine-3,6,6-tricarbonitrile is sourced from PubChem (CID 10939085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).