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

C42H48ClN5O5 — CID 142772706

IUPACN-(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
SMILESCCC(=O)N1Cc2cc(C(=O)N3Cc4ccccc4C[C@@H]3CN3CCOCC3)c(-c3cc(C(=O)N(C)c4ccc(O)cc4)c4n3CCCC4)cc2C1.Cl
InChIInChI=1S/C42H47N5O5.ClH/c1-3-40(49)45-24-30-21-35(39-23-37(38-10-6-7-15-46(38)39)41(50)43(2)32-11-13-34(48)14-12-32)36(22-31(30)25-45)42(51)47-26-29-9-5-4-8-28(29)20-33(47)27-44-16-18-52-19-17-44;/h4-5,8-9,11-14,21-23,33,48H,3,6-7,10,15-20,24-27H2,1-2H3;1H/t33-;/m1./s1
InChIKeyDTIPWLNQAZERSK-MGDILKBHSA-N
MW738.33 g/mol
LogP6.05
Rot. Bonds7

About 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

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 (PubChem CID 142772706) has the molecular formula C42H48ClN5O5 and a molecular weight of 738.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID142772706
Molecular FormulaC42H48ClN5O5
Molecular Weight738.33 g/mol
Exact Mass737.33
IUPAC NameN-(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
SMILESCCC(=O)N1Cc2cc(C(=O)N3Cc4ccccc4C[C@@H]3CN3CCOCC3)c(-c3cc(C(=O)N(C)c4ccc(O)cc4)c4n3CCCC4)cc2C1.Cl
InChIInChI=1S/C42H47N5O5.ClH/c1-3-40(49)45-24-30-21-35(39-23-37(38-10-6-7-15-46(38)39)41(50)43(2)32-11-13-34(48)14-12-32)36(22-31(30)25-45)42(51)47-26-29-9-5-4-8-28(29)20-33(47)27-44-16-18-52-19-17-44;/h4-5,8-9,11-14,21-23,33,48H,3,6-7,10,15-20,24-27H2,1-2H3;1H/t33-;/m1./s1
InChIKeyDTIPWLNQAZERSK-MGDILKBHSA-N
XLogP6.05
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.33
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1Cc2cc(C(=O)N3Cc4ccccc4C[C@@H]3CN3CCOCC3)c(-c3cc(C(=O)N(C)c4ccc(O)cc4)c4n3CCCC4)cc2C1.Cl.
What is the InChIKey of 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?
The InChIKey is DTIPWLNQAZERSK-MGDILKBHSA-N. The full InChI is InChI=1S/C42H47N5O5.ClH/c1-3-40(49)45-24-30-21-35(39-23-37(38-10-6-7-15-46(38)39)41(50)43(2)32-11-13-34(48)14-12-32)36(22-31(30)25-45)42(51)47-26-29-9-5-4-8-28(29)20-33(47)27-44-16-18-52-19-17-44;/h4-5,8-9,11-14,21-23,33,48H,3,6-7,10,15-20,24-27H2,1-2H3;1H/t33-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 738.33 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142772706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).