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

C46H48ClN5O5 — CID 121453308

About 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

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 (PubChem CID 121453308) has the molecular formula C46H48ClN5O5 and a molecular weight of 786.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121453308
• Molecular Formula: C46H48ClN5O5
• Molecular Weight: 786.37 g/mol
• Exact Mass: 785.33
• IUPAC Name: 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
• SMILES: CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)c2ccccc2)C3)n2c1CCCC2)c1ccc(O)cc1.Cl
• InChI: InChI=1S/C46H47N5O5.ClH/c1-47(36-14-16-38(52)17-15-36)45(54)41-26-43(50-18-8-7-13-42(41)50)39-24-34-27-49(44(53)31-9-3-2-4-10-31)28-35(34)25-40(39)46(55)51-29-33-12-6-5-11-32(33)23-37(51)30-48-19-21-56-22-20-48;/h2-6,9-12,14-17,24-26,37,52H,7-8,13,18-23,27-30H2,1H3;1H/t37-;/m0./s1
• InChIKey: AYTHAOKLWKSPHF-JFRIYMKVSA-N
• XLogP: 6.95
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.37
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)c2ccccc2)C3)n2c1CCCC2)c1ccc(O)cc1.Cl.

What is the InChIKey of 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?

The InChIKey is AYTHAOKLWKSPHF-JFRIYMKVSA-N. The full InChI is InChI=1S/C46H47N5O5.ClH/c1-47(36-14-16-38(52)17-15-36)45(54)41-26-43(50-18-8-7-13-42(41)50)39-24-34-27-49(44(53)31-9-3-2-4-10-31)28-35(34)25-40(39)46(55)51-29-33-12-6-5-11-32(33)23-37(51)30-48-19-21-56-22-20-48;/h2-6,9-12,14-17,24-26,37,52H,7-8,13,18-23,27-30H2,1H3;1H/t37-;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 786.37 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121453308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).