N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide

C41H37N3O4 — CID 102168470

IUPACN-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C41H37N3O4/c1-3-24-23-44-19-17-26(24)21-35(44)39(31-16-18-42-34-14-13-28(48-2)22-32(31)34)43-41(47)33-20-27-9-5-7-11-30(27)38(40(33)46)37-29-10-6-4-8-25(29)12-15-36(37)45/h3-16,18,20,22,24,26,35,39,45-46H,1,17,19,21,23H2,2H3,(H,43,47)/t24?,26?,35-,39-/m0/s1
InChIKeyAXHJCAGJRXZTBG-MZKMCRDASA-N
MW635.76 g/mol
LogP8.00
Rot. Bonds7

About N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide

N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide (PubChem CID 102168470) has the molecular formula C41H37N3O4 and a molecular weight of 635.76 g/mol. Its IUPAC name is N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide
PubChem CID102168470
Molecular FormulaC41H37N3O4
Molecular Weight635.76 g/mol
Exact Mass635.28
IUPAC NameN-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C41H37N3O4/c1-3-24-23-44-19-17-26(24)21-35(44)39(31-16-18-42-34-14-13-28(48-2)22-32(31)34)43-41(47)33-20-27-9-5-7-11-30(27)38(40(33)46)37-29-10-6-4-8-25(29)12-15-36(37)45/h3-16,18,20,22,24,26,35,39,45-46H,1,17,19,21,23H2,2H3,(H,43,47)/t24?,26?,35-,39-/m0/s1
InChIKeyAXHJCAGJRXZTBG-MZKMCRDASA-N
XLogP8.00
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide with MolForge

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Related Compounds

2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-, compd. with N1,N1-diethyl-N4-(6-methoxy-8-quinolinyl)-1,4-pentanediamine (1:1)
CID 12474
N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]naphthalene-2-carboxamide
CID 42724253
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-4-carboxamide
CID 44406616
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)isoquinoline-3-carboxamide
CID 44406647
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-6-carboxamide
CID 44406717
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-8-carboxamide
CID 44406735
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44535501
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide
CID 44535514
4-(5-tert-butyl-2-methoxyphenyl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-oxobutanamide
CID 44535657
8-hydroxy-3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2H-isoquinolin-1-one;hydrochloride
CID 44535819
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-pyridin-3-yl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 76336368
(3,5-Dimethyl-phenyl)-{(2R,4S)-2-(3-methoxy-benzyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-1-yl}-methanone
CID 44333727

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide?
The IUPAC name of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide (CID 102168470) is N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide?
The InChIKey is AXHJCAGJRXZTBG-MZKMCRDASA-N. The full InChI is InChI=1S/C41H37N3O4/c1-3-24-23-44-19-17-26(24)21-35(44)39(31-16-18-42-34-14-13-28(48-2)22-32(31)34)43-41(47)33-20-27-9-5-7-11-30(27)38(40(33)46)37-29-10-6-4-8-25(29)12-15-36(37)45/h3-16,18,20,22,24,26,35,39,45-46H,1,17,19,21,23H2,2H3,(H,43,47)/t24?,26?,35-,39-/m0/s1.
What are the key properties of N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide?
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide has a molecular weight of 635.76 g/mol, XLogP of 8.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 102168470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).