N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride

C46H46ClN5O4 — CID 121453716

IUPACN-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNC3)n2ccccc12)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C46H45N5O4.ClH/c1-48(37-14-16-39(17-15-37)55-31-32-9-3-2-4-10-32)45(52)42-26-44(50-18-8-7-13-43(42)50)40-24-35-27-47-28-36(35)25-41(40)46(53)51-29-34-12-6-5-11-33(34)23-38(51)30-49-19-21-54-22-20-49;/h2-18,24-26,38,47H,19-23,27-31H2,1H3;1H/t38-;/m0./s1
InChIKeyOXDDTJKYSMYEIX-KYYDUREMSA-N
MW768.36 g/mol
LogP7.39
Rot. Bonds9

About N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride

N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride (PubChem CID 121453716) has the molecular formula C46H46ClN5O4 and a molecular weight of 768.36 g/mol. Its IUPAC name is N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride
PubChem CID121453716
Molecular FormulaC46H46ClN5O4
Molecular Weight768.36 g/mol
Exact Mass767.32
IUPAC NameN-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNC3)n2ccccc12)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C46H45N5O4.ClH/c1-48(37-14-16-39(17-15-37)55-31-32-9-3-2-4-10-32)45(52)42-26-44(50-18-8-7-13-43(42)50)40-24-35-27-47-28-36(35)25-41(40)46(53)51-29-34-12-6-5-11-33(34)23-38(51)30-49-19-21-54-22-20-49;/h2-18,24-26,38,47H,19-23,27-31H2,1H3;1H/t38-;/m0./s1
InChIKeyOXDDTJKYSMYEIX-KYYDUREMSA-N
XLogP7.39
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.36
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride?
The IUPAC name of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride (CID 121453716) is N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNC3)n2ccccc12)c1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride?
The InChIKey is OXDDTJKYSMYEIX-KYYDUREMSA-N. The full InChI is InChI=1S/C46H45N5O4.ClH/c1-48(37-14-16-39(17-15-37)55-31-32-9-3-2-4-10-32)45(52)42-26-44(50-18-8-7-13-43(42)50)40-24-35-27-47-28-36(35)25-41(40)46(53)51-29-34-12-6-5-11-33(34)23-38(51)30-49-19-21-54-22-20-49;/h2-18,24-26,38,47H,19-23,27-31H2,1H3;1H/t38-;/m0./s1.
What are the key properties of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride?
N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride has a molecular weight of 768.36 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-isoindol-5-yl]-N-(4-phenylmethoxyphenyl)indolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 121453716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).