N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide

C27H33N3O4 — CID 59069307

IUPACN-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
SMILESCc1cc2c(cc1C)CN(C(=O)[C@@H]1CCCN(CCC(=O)Nc3ccc4c(c3)OCO4)C1)CC2
InChIInChI=1S/C27H33N3O4/c1-18-12-20-7-11-30(16-22(20)13-19(18)2)27(32)21-4-3-9-29(15-21)10-8-26(31)28-23-5-6-24-25(14-23)34-17-33-24/h5-6,12-14,21H,3-4,7-11,15-17H2,1-2H3,(H,28,31)/t21-/m1/s1
InChIKeyMOLSRTJPHGWTHX-OAQYLSRUSA-N
MW463.58 g/mol
LogP3.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide (PubChem CID 59069307) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
PubChem CID59069307
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
SMILESCc1cc2c(cc1C)CN(C(=O)[C@@H]1CCCN(CCC(=O)Nc3ccc4c(c3)OCO4)C1)CC2
InChIInChI=1S/C27H33N3O4/c1-18-12-20-7-11-30(16-22(20)13-19(18)2)27(32)21-4-3-9-29(15-21)10-8-26(31)28-23-5-6-24-25(14-23)34-17-33-24/h5-6,12-14,21H,3-4,7-11,15-17H2,1-2H3,(H,28,31)/t21-/m1/s1
InChIKeyMOLSRTJPHGWTHX-OAQYLSRUSA-N
XLogP3.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide (CID 59069307) is N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide is Cc1cc2c(cc1C)CN(C(=O)[C@@H]1CCCN(CCC(=O)Nc3ccc4c(c3)OCO4)C1)CC2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
The InChIKey is MOLSRTJPHGWTHX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18-12-20-7-11-30(16-22(20)13-19(18)2)27(32)21-4-3-9-29(15-21)10-8-26(31)28-23-5-6-24-25(14-23)34-17-33-24/h5-6,12-14,21H,3-4,7-11,15-17H2,1-2H3,(H,28,31)/t21-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide has a molecular weight of 463.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 59069307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).