N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide

C27H35N3O4 — CID 143415628

IUPACN-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(CCNC(=O)c3ccc(C)cc3)C1)CC2
InChIInChI=1S/C27H35N3O4/c1-19-6-8-20(9-7-19)26(31)28-11-14-29-12-4-5-22(17-29)27(32)30-13-10-21-15-24(33-2)25(34-3)16-23(21)18-30/h6-9,15-16,22H,4-5,10-14,17-18H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyJYTIDCFROURSOA-JOCHJYFZSA-N
MW465.59 g/mol
LogP3.04
Rot. Bonds7

About N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide

N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide (PubChem CID 143415628) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide
PubChem CID143415628
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC NameN-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(CCNC(=O)c3ccc(C)cc3)C1)CC2
InChIInChI=1S/C27H35N3O4/c1-19-6-8-20(9-7-19)26(31)28-11-14-29-12-4-5-22(17-29)27(32)30-13-10-21-15-24(33-2)25(34-3)16-23(21)18-30/h6-9,15-16,22H,4-5,10-14,17-18H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyJYTIDCFROURSOA-JOCHJYFZSA-N
XLogP3.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 18520095
N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59069265
N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide
CID 59069237
N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 59069317
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3751889
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 7344831
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 87040971
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide (CID 143415628) is N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide is COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(CCNC(=O)c3ccc(C)cc3)C1)CC2.
What is the InChIKey of N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide?
The InChIKey is JYTIDCFROURSOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19-6-8-20(9-7-19)26(31)28-11-14-29-12-4-5-22(17-29)27(32)30-13-10-21-15-24(33-2)25(34-3)16-23(21)18-30/h6-9,15-16,22H,4-5,10-14,17-18H2,1-3H3,(H,28,31)/t22-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide?
N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide has a molecular weight of 465.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 143415628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).