1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide

C29H29N5O3 — CID 56599348

IUPAC1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5ccc(C(N)=O)cc5n4C)c3)cc2C1
InChIInChI=1S/C29H29N5O3/c1-33-11-10-19-8-9-24(13-23(19)17-33)32-28(36)22-5-3-4-18(12-22)16-31-29(37)26-14-20-6-7-21(27(30)35)15-25(20)34(26)2/h3-9,12-15H,10-11,16-17H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36)
InChIKeyZNMBEEVFUZFWBT-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.45
Rot. Bonds6

About 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide

1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide (PubChem CID 56599348) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide.

Molecular Properties

Compound Name1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide
PubChem CID56599348
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5ccc(C(N)=O)cc5n4C)c3)cc2C1
InChIInChI=1S/C29H29N5O3/c1-33-11-10-19-8-9-24(13-23(19)17-33)32-28(36)22-5-3-4-18(12-22)16-31-29(37)26-14-20-6-7-21(27(30)35)15-25(20)34(26)2/h3-9,12-15H,10-11,16-17H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36)
InChIKeyZNMBEEVFUZFWBT-UHFFFAOYSA-N
XLogP3.45
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide?
The IUPAC name of 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide (CID 56599348) is 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide.
What is the SMILES notation for 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide?
The canonical SMILES for 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5ccc(C(N)=O)cc5n4C)c3)cc2C1.
What is the InChIKey of 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide?
The InChIKey is ZNMBEEVFUZFWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-33-11-10-19-8-9-24(13-23(19)17-33)32-28(36)22-5-3-4-18(12-22)16-31-29(37)26-14-20-6-7-21(27(30)35)15-25(20)34(26)2/h3-9,12-15H,10-11,16-17H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36).
What are the key properties of 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide?
1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide has a molecular weight of 495.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]indole-2,6-dicarboxamide is sourced from PubChem (CID 56599348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).