(8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate

C45H47F3N6O5 — CID 66633920

IUPAC(8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
SMILESCC1=C(C(=O)O)C=C2C=CC=N[C@@H]2N1CCc1ccc(N2CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)OCc1ccc(C2CCCCC2)nc1
InChIInChI=1S/C23H24F3N3O3.C22H23N3O2/c1-15-18(22(30)31)14-17-3-2-7-27-21(17)29(15)8-6-16-4-5-20(19(13-16)23(24,25)26)28-9-11-32-12-10-28;1-15-19(12-18-8-5-11-23-21(18)25-15)22(26)27-14-16-9-10-20(24-13-16)17-6-3-2-4-7-17/h2-5,7,13-14,21H,6,8-12H2,1H3,(H,30,31);5,8-13,17H,2-4,6-7,14H2,1H3/t21-;/m1./s1
InChIKeyXJVPLPOFDHVSMN-ZMBIFBSDSA-N
MW808.90 g/mol
LogP8.39
Rot. Bonds9

About (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate

(8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 66633920) has the molecular formula C45H47F3N6O5 and a molecular weight of 808.90 g/mol. Its IUPAC name is (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name(8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID66633920
Molecular FormulaC45H47F3N6O5
Molecular Weight808.90 g/mol
Exact Mass808.36
IUPAC Name(8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
SMILESCC1=C(C(=O)O)C=C2C=CC=N[C@@H]2N1CCc1ccc(N2CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)OCc1ccc(C2CCCCC2)nc1
InChIInChI=1S/C23H24F3N3O3.C22H23N3O2/c1-15-18(22(30)31)14-17-3-2-7-27-21(17)29(15)8-6-16-4-5-20(19(13-16)23(24,25)26)28-9-11-32-12-10-28;1-15-19(12-18-8-5-11-23-21(18)25-15)22(26)27-14-16-9-10-20(24-13-16)17-6-3-2-4-7-17/h2-5,7,13-14,21H,6,8-12H2,1H3,(H,30,31);5,8-13,17H,2-4,6-7,14H2,1H3/t21-;/m1./s1
InChIKeyXJVPLPOFDHVSMN-ZMBIFBSDSA-N
XLogP8.39
TPSA130.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.90
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate with MolForge

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Related Compounds

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-fluorobenzoic acid
CID 57441861
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 57441874
methyl 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoate
CID 59703412
6-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-3-carboxylic acid
CID 117728019
Ethyl 5-amino-2-methyl-4-(pyridin-4-yl)-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 44445184
methyl 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]pyridine-3-carboxylate
CID 59703429
Ethyl 5-morpholin-4-yl-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxylate
CID 2809346
Ethyl 7-methyl-4-morpholin-4-yl-1,8-naphthyridine-3-carboxylate
CID 10017740
Ethyl 2-[4-[4-(trifluoromethyl)anilino]quinazolin-7-yl]pyridine-3-carboxylate
CID 23537173
[3-(Trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 46908485
Ethyl 3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-4-yl]benzoate
CID 57761765
1-[5-(Morpholin-4-ylcarbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 58168903

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate (CID 66633920) is (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate is CC1=C(C(=O)O)C=C2C=CC=N[C@@H]2N1CCc1ccc(N2CCOCC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)OCc1ccc(C2CCCCC2)nc1.
What is the InChIKey of (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is XJVPLPOFDHVSMN-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H24F3N3O3.C22H23N3O2/c1-15-18(22(30)31)14-17-3-2-7-27-21(17)29(15)8-6-16-4-5-20(19(13-16)23(24,25)26)28-9-11-32-12-10-28;1-15-19(12-18-8-5-11-23-21(18)25-15)22(26)27-14-16-9-10-20(24-13-16)17-6-3-2-4-7-17/h2-5,7,13-14,21H,6,8-12H2,1H3,(H,30,31);5,8-13,17H,2-4,6-7,14H2,1H3/t21-;/m1./s1.
What are the key properties of (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
(8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 808.90 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-methyl-1-[2-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]ethyl]-8aH-1,8-naphthyridine-3-carboxylic acid;(6-cyclohexyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 66633920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).