[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone

C41H50N4O2S — CID 170731938

IUPAC[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone
SMILESC#Cc1nc(C(=O)N2C(CCCC)Cc3c([nH]c4ccc(CCCO)cc34)C2c2ccc(NC3(C)CC4CC(C)CC(C4)C3)cc2)cs1
InChIInChI=1S/C41H50N4O2S/c1-5-7-10-32-22-34-33-21-27(9-8-17-46)11-16-35(33)43-38(34)39(45(32)40(47)36-25-48-37(6-2)42-36)30-12-14-31(15-13-30)44-41(4)23-28-18-26(3)19-29(20-28)24-41/h2,11-16,21,25-26,28-29,32,39,43-44,46H,5,7-10,17-20,22-24H2,1,3-4H3
InChIKeyFGYCZXRNLMECPR-UHFFFAOYSA-N
MW662.94 g/mol
LogP8.89
Rot. Bonds10

About [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone

[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone (PubChem CID 170731938) has the molecular formula C41H50N4O2S and a molecular weight of 662.94 g/mol. Its IUPAC name is [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone
PubChem CID170731938
Molecular FormulaC41H50N4O2S
Molecular Weight662.94 g/mol
Exact Mass662.37
IUPAC Name[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone
SMILESC#Cc1nc(C(=O)N2C(CCCC)Cc3c([nH]c4ccc(CCCO)cc34)C2c2ccc(NC3(C)CC4CC(C)CC(C4)C3)cc2)cs1
InChIInChI=1S/C41H50N4O2S/c1-5-7-10-32-22-34-33-21-27(9-8-17-46)11-16-35(33)43-38(34)39(45(32)40(47)36-25-48-37(6-2)42-36)30-12-14-31(15-13-30)44-41(4)23-28-18-26(3)19-29(20-28)24-41/h2,11-16,21,25-26,28-29,32,39,43-44,46H,5,7-10,17-20,22-24H2,1,3-4H3
InChIKeyFGYCZXRNLMECPR-UHFFFAOYSA-N
XLogP8.89
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone
CID 175988743
1-[(1S,3S)-3-propyl-1-[4-(1-tetracyclo[5.2.1.03,8.05,8]decanylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823336
[3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone
CID 170731922
5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide
CID 170731955
2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate
CID 171054112
1-[(1S,3S)-3-butyl-1-(2-hydroxy-6-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 139446530
1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one
CID 155138222
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823282
methyl (1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 171054079
(4-propylphenyl) 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91312624
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-6-methoxy-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 171054148
N-(1-adamantyl)-N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 155125251

Frequently Asked Questions

What is the IUPAC name of [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone (CID 170731938) is [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone is C#Cc1nc(C(=O)N2C(CCCC)Cc3c([nH]c4ccc(CCCO)cc34)C2c2ccc(NC3(C)CC4CC(C)CC(C4)C3)cc2)cs1.
What is the InChIKey of [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone?
The InChIKey is FGYCZXRNLMECPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O2S/c1-5-7-10-32-22-34-33-21-27(9-8-17-46)11-16-35(33)43-38(34)39(45(32)40(47)36-25-48-37(6-2)42-36)30-12-14-31(15-13-30)44-41(4)23-28-18-26(3)19-29(20-28)24-41/h2,11-16,21,25-26,28-29,32,39,43-44,46H,5,7-10,17-20,22-24H2,1,3-4H3.
What are the key properties of [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone?
[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone has a molecular weight of 662.94 g/mol, XLogP of 8.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-(3-hydroxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 170731938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).