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

C29H36N4O4 — CID 59069317

IUPACN-[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
SMILESCc1cc2c(cc1C)CN(C(=O)C1CCCN(CCNC(=O)c3ccc4c(c3)N(C)C(=O)CO4)C1)CC2
InChIInChI=1S/C29H36N4O4/c1-19-13-21-8-11-33(17-24(21)14-20(19)2)29(36)23-5-4-10-32(16-23)12-9-30-28(35)22-6-7-26-25(15-22)31(3)27(34)18-37-26/h6-7,13-15,23H,4-5,8-12,16-18H2,1-3H3,(H,30,35)
InChIKeyWOVVJBJNQXDJPE-UHFFFAOYSA-N
MW504.63 g/mol
LogP2.69
Rot. Bonds5

About 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

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 (PubChem CID 59069317) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59069317
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[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
SMILESCc1cc2c(cc1C)CN(C(=O)C1CCCN(CCNC(=O)c3ccc4c(c3)N(C)C(=O)CO4)C1)CC2
InChIInChI=1S/C29H36N4O4/c1-19-13-21-8-11-33(17-24(21)14-20(19)2)29(36)23-5-4-10-32(16-23)12-9-30-28(35)22-6-7-26-25(15-22)31(3)27(34)18-37-26/h6-7,13-15,23H,4-5,8-12,16-18H2,1-3H3,(H,30,35)
InChIKeyWOVVJBJNQXDJPE-UHFFFAOYSA-N
XLogP2.69
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide
CID 143415628
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]-5-methyl-1-benzofuran-2-carboxamide
CID 59069237
4-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763836
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
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
CID 59069231
1-[2-(3,4-dihydro-2H-chromene-6-carbonylamino)ethyl]piperidine-3-carboxamide
CID 118761127
(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125438522
N-[2-(4-fluorophenyl)ethyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763854
4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
CID 119066563
N-(3-chloro-4-methylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(cc1C)CN(C(=O)C1CCCN(CCNC(=O)c3ccc4c(c3)N(C)C(=O)CO4)C1)CC2.
What is the InChIKey of 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?
The InChIKey is WOVVJBJNQXDJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-19-13-21-8-11-33(17-24(21)14-20(19)2)29(36)23-5-4-10-32(16-23)12-9-30-28(35)22-6-7-26-25(15-22)31(3)27(34)18-37-26/h6-7,13-15,23H,4-5,8-12,16-18H2,1-3H3,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 504.63 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59069317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).