N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

C46H45ClF3N5O5 — CID 71696420

IUPACN-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
SMILESCl.Cn1ccc2ccc(N(C(=O)c3cc(-c4ccccc4C(=O)N4Cc5cccc(OC(F)(F)F)c5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(O)cc3)cc21
InChIInChI=1S/C46H44F3N5O5.ClH/c1-50-20-18-30-12-13-33(26-41(30)50)54(32-14-16-35(55)17-15-32)45(57)39-27-42(52-19-5-4-10-40(39)52)36-8-2-3-9-37(36)44(56)53-28-31-7-6-11-43(59-46(47,48)49)38(31)25-34(53)29-51-21-23-58-24-22-51;/h2-3,6-9,11-18,20,26-27,34,55H,4-5,10,19,21-25,28-29H2,1H3;1H/t34-;/m0./s1
InChIKeyWFPZJUPMLNIBHG-GXUZKUJRSA-N
MW840.34 g/mol
LogP8.89
Rot. Bonds8

About N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (PubChem CID 71696420) has the molecular formula C46H45ClF3N5O5 and a molecular weight of 840.34 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
PubChem CID71696420
Molecular FormulaC46H45ClF3N5O5
Molecular Weight840.34 g/mol
Exact Mass839.31
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
SMILESCl.Cn1ccc2ccc(N(C(=O)c3cc(-c4ccccc4C(=O)N4Cc5cccc(OC(F)(F)F)c5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(O)cc3)cc21
InChIInChI=1S/C46H44F3N5O5.ClH/c1-50-20-18-30-12-13-33(26-41(30)50)54(32-14-16-35(55)17-15-32)45(57)39-27-42(52-19-5-4-10-40(39)52)36-8-2-3-9-37(36)44(56)53-28-31-7-6-11-43(59-46(47,48)49)38(31)25-34(53)29-51-21-23-58-24-22-51;/h2-3,6-9,11-18,20,26-27,34,55H,4-5,10,19,21-25,28-29H2,1H3;1H/t34-;/m0./s1
InChIKeyWFPZJUPMLNIBHG-GXUZKUJRSA-N
XLogP8.89
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.34
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride with MolForge

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Related Compounds

3-[2-[(3S)-5-chloro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 71696551
3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 71695903
3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 71696158
N-(4-hydroxyphenyl)-3-[2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121409717
N-(4-hydroxyphenyl)-N-(4-methylphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 71696477
N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 129161096
N-(4-hydroxyphenyl)-N-methyl-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;dihydrochloride
CID 121453712
3-[2-benzoyl-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121453308
3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121409736
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 90646789
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-propanoyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 142772706
(4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453429

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (CID 71696420) is N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is Cl.Cn1ccc2ccc(N(C(=O)c3cc(-c4ccccc4C(=O)N4Cc5cccc(OC(F)(F)F)c5C[C@H]4CN4CCOCC4)n4c3CCCC4)c3ccc(O)cc3)cc21.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The InChIKey is WFPZJUPMLNIBHG-GXUZKUJRSA-N. The full InChI is InChI=1S/C46H44F3N5O5.ClH/c1-50-20-18-30-12-13-33(26-41(30)50)54(32-14-16-35(55)17-15-32)45(57)39-27-42(52-19-5-4-10-40(39)52)36-8-2-3-9-37(36)44(56)53-28-31-7-6-11-43(59-46(47,48)49)38(31)25-34(53)29-51-21-23-58-24-22-51;/h2-3,6-9,11-18,20,26-27,34,55H,4-5,10,19,21-25,28-29H2,1H3;1H/t34-;/m0./s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride has a molecular weight of 840.34 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(1-methylindol-6-yl)-3-[2-[(3S)-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 71696420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).