5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H35N3O2 — CID 118928368

IUPAC5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)c2c1CCN(C(=O)NC(C)C(C)C)C2
InChIInChI=1S/C27H35N3O2/c1-17(2)19(4)29-27(32)30-13-12-22-18(3)10-11-21(25(22)16-30)15-28-26(31)24-14-23(24)20-8-6-5-7-9-20/h5-11,17,19,23-24H,12-16H2,1-4H3,(H,28,31)(H,29,32)/t19?,23-,24+/m0/s1
InChIKeyXJPABXAFYNDEHV-ZJWHSJSFSA-N
MW433.60 g/mol
LogP4.53
Rot. Bonds6

About 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118928368) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118928368
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)c2c1CCN(C(=O)NC(C)C(C)C)C2
InChIInChI=1S/C27H35N3O2/c1-17(2)19(4)29-27(32)30-13-12-22-18(3)10-11-21(25(22)16-30)15-28-26(31)24-14-23(24)20-8-6-5-7-9-20/h5-11,17,19,23-24H,12-16H2,1-4H3,(H,28,31)(H,29,32)/t19?,23-,24+/m0/s1
InChIKeyXJPABXAFYNDEHV-ZJWHSJSFSA-N
XLogP4.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118928368) is 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)c2c1CCN(C(=O)NC(C)C(C)C)C2.
What is the InChIKey of 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XJPABXAFYNDEHV-ZJWHSJSFSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-17(2)19(4)29-27(32)30-13-12-22-18(3)10-11-21(25(22)16-30)15-28-26(31)24-14-23(24)20-8-6-5-7-9-20/h5-11,17,19,23-24H,12-16H2,1-4H3,(H,28,31)(H,29,32)/t19?,23-,24+/m0/s1.
What are the key properties of 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-methylbutan-2-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118928368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).