N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide

C25H33N5O2 — CID 53302552

IUPACN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide
SMILESCO[C@H]1CCN(c2cnc(C(=O)NCc3ccc4c(c3)CCN(C3CCC3)CC4)cn2)C1
InChIInChI=1S/C25H33N5O2/c1-32-22-9-12-30(17-22)24-16-26-23(15-27-24)25(31)28-14-18-5-6-19-7-10-29(21-3-2-4-21)11-8-20(19)13-18/h5-6,13,15-16,21-22H,2-4,7-12,14,17H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeyWZSXFGKOWRQZOW-QFIPXVFZSA-N
MW435.57 g/mol
LogP2.58
Rot. Bonds6

About N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide (PubChem CID 53302552) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide
PubChem CID53302552
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide
SMILESCO[C@H]1CCN(c2cnc(C(=O)NCc3ccc4c(c3)CCN(C3CCC3)CC4)cn2)C1
InChIInChI=1S/C25H33N5O2/c1-32-22-9-12-30(17-22)24-16-26-23(15-27-24)25(31)28-14-18-5-6-19-7-10-29(21-3-2-4-21)11-8-20(19)13-18/h5-6,13,15-16,21-22H,2-4,7-12,14,17H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeyWZSXFGKOWRQZOW-QFIPXVFZSA-N
XLogP2.58
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide
CID 53304164
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide
CID 53302446
2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 53304118
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]pyridine-3-carboxamide
CID 58278026
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-2-fluoropyridine-4-carboxamide
CID 58277842
2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 53304020
3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161575
3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 58277851
3-cyclobutyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161977
methyl 5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrazine-2-carboxylate
CID 166507892
5-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 109283250
6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 58940703

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide (CID 53302552) is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide is CO[C@H]1CCN(c2cnc(C(=O)NCc3ccc4c(c3)CCN(C3CCC3)CC4)cn2)C1.
What is the InChIKey of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is WZSXFGKOWRQZOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-32-22-9-12-30(17-22)24-16-26-23(15-27-24)25(31)28-14-18-5-6-19-7-10-29(21-3-2-4-21)11-8-20(19)13-18/h5-6,13,15-16,21-22H,2-4,7-12,14,17H2,1H3,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide?
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 53302552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).