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

C29H37N3O4 — CID 59069231

IUPACN-(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
SMILESCc1cc2c(cc1C)CN(C(=O)C1CCCN(CCC(=O)Nc3ccc4c(c3)OCCCO4)C1)CC2
InChIInChI=1S/C29H37N3O4/c1-20-15-22-8-12-32(19-24(22)16-21(20)2)29(34)23-5-3-10-31(18-23)11-9-28(33)30-25-6-7-26-27(17-25)36-14-4-13-35-26/h6-7,15-17,23H,3-5,8-14,18-19H2,1-2H3,(H,30,33)
InChIKeyXXVNECANOOVOQN-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.09
Rot. Bonds5

About 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

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 (PubChem CID 59069231) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID59069231
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC NameN-(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
SMILESCc1cc2c(cc1C)CN(C(=O)C1CCCN(CCC(=O)Nc3ccc4c(c3)OCCCO4)C1)CC2
InChIInChI=1S/C29H37N3O4/c1-20-15-22-8-12-32(19-24(22)16-21(20)2)29(34)23-5-3-10-31(18-23)11-9-28(33)30-25-6-7-26-27(17-25)36-14-4-13-35-26/h6-7,15-17,23H,3-5,8-14,18-19H2,1-2H3,(H,30,33)
InChIKeyXXVNECANOOVOQN-UHFFFAOYSA-N
XLogP4.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
CID 59069282
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
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
ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
CID 30806096
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
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-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30957498
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110863362
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(cc1C)CN(C(=O)C1CCCN(CCC(=O)Nc3ccc4c(c3)OCCCO4)C1)CC2.
What is the InChIKey of 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?
The InChIKey is XXVNECANOOVOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-20-15-22-8-12-32(19-24(22)16-21(20)2)29(34)23-5-3-10-31(18-23)11-9-28(33)30-25-6-7-26-27(17-25)36-14-4-13-35-26/h6-7,15-17,23H,3-5,8-14,18-19H2,1-2H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 491.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59069231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).