2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide

C40H47N5O3 — CID 175232510

About 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide

2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide (PubChem CID 175232510) has the molecular formula C40H47N5O3 and a molecular weight of 645.85 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide.

Molecular Properties

• Compound Name: 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide
• PubChem CID: 175232510
• Molecular Formula: C40H47N5O3
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.37
• IUPAC Name: 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide
• SMILES: Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCCN2CCOCC2)CNCC3)n(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C40H47N5O3/c1-27-28(2)38(45(29(27)3)40(47)42-34-12-5-4-6-13-34)36-23-31-15-16-41-25-33(31)24-37(36)39(46)44-26-32-11-8-7-10-30(32)22-35(44)14-9-17-43-18-20-48-21-19-43/h4-8,10-13,23-24,35,41H,9,14-22,25-26H2,1-3H3,(H,42,47)/t35-/m1/s1
• InChIKey: QMXBDQYFMPGFSU-PGUFJCEWSA-N
• XLogP: 6.49
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

The IUPAC name of 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide (CID 175232510) is 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide.

What is the SMILES notation for 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

The canonical SMILES for 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide is Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCCN2CCOCC2)CNCC3)n(C(=O)Nc2ccccc2)c1C.

What is the InChIKey of 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

The InChIKey is QMXBDQYFMPGFSU-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H47N5O3/c1-27-28(2)38(45(29(27)3)40(47)42-34-12-5-4-6-13-34)36-23-31-15-16-41-25-33(31)24-37(36)39(46)44-26-32-11-8-7-10-30(32)22-35(44)14-9-17-43-18-20-48-21-19-43/h4-8,10-13,23-24,35,41H,9,14-22,25-26H2,1-3H3,(H,42,47)/t35-/m1/s1.

What are the key properties of 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide?

2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide has a molecular weight of 645.85 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-trimethyl-5-[7-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-phenylpyrrole-1-carboxamide is sourced from PubChem (CID 175232510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).