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

C40H47Cl2N5O4 — CID 121453712

IUPACN-(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
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNCC3)n2c1CCCC2)c1ccc(O)cc1.Cl.Cl
InChIInChI=1S/C40H45N5O4.2ClH/c1-42(31-9-11-33(46)12-10-31)39(47)36-23-38(44-15-5-4-8-37(36)44)34-21-28-13-14-41-24-30(28)22-35(34)40(48)45-25-29-7-3-2-6-27(29)20-32(45)26-43-16-18-49-19-17-43;;/h2-3,6-7,9-12,21-23,32,41,46H,4-5,8,13-20,24-26H2,1H3;2*1H/t32-;;/m0../s1
InChIKeyGZRYWZUSXLQDLW-GDCSGTLQSA-N
MW732.75 g/mol
LogP5.86
Rot. Bonds6

About 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

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 (PubChem CID 121453712) has the molecular formula C40H47Cl2N5O4 and a molecular weight of 732.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID121453712
Molecular FormulaC40H47Cl2N5O4
Molecular Weight732.75 g/mol
Exact Mass731.30
IUPAC NameN-(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
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNCC3)n2c1CCCC2)c1ccc(O)cc1.Cl.Cl
InChIInChI=1S/C40H45N5O4.2ClH/c1-42(31-9-11-33(46)12-10-31)39(47)36-23-38(44-15-5-4-8-37(36)44)34-21-28-13-14-41-24-30(28)22-35(34)40(48)45-25-29-7-3-2-6-27(29)20-32(45)26-43-16-18-49-19-17-43;;/h2-3,6-7,9-12,21-23,32,41,46H,4-5,8,13-20,24-26H2,1H3;2*1H/t32-;;/m0../s1
InChIKeyGZRYWZUSXLQDLW-GDCSGTLQSA-N
XLogP5.86
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNCC3)n2c1CCCC2)c1ccc(O)cc1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is GZRYWZUSXLQDLW-GDCSGTLQSA-N. The full InChI is InChI=1S/C40H45N5O4.2ClH/c1-42(31-9-11-33(46)12-10-31)39(47)36-23-38(44-15-5-4-8-37(36)44)34-21-28-13-14-41-24-30(28)22-35(34)40(48)45-25-29-7-3-2-6-27(29)20-32(45)26-43-16-18-49-19-17-43;;/h2-3,6-7,9-12,21-23,32,41,46H,4-5,8,13-20,24-26H2,1H3;2*1H/t32-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 732.75 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121453712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).