N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide

C26H34N4O2 — CID 53304164

IUPACN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCO[C@@H]1CCN(c2ccc(C(=O)NCc3ccc4c(c3)CCN(C3CCC3)CC4)cn2)C1
InChIInChI=1S/C26H34N4O2/c1-32-24-11-14-30(18-24)25-8-7-22(17-27-25)26(31)28-16-19-5-6-20-9-12-29(23-3-2-4-23)13-10-21(20)15-19/h5-8,15,17,23-24H,2-4,9-14,16,18H2,1H3,(H,28,31)/t24-/m1/s1
InChIKeyCXNLEFNAEQNLLG-XMMPIXPASA-N
MW434.58 g/mol
LogP3.19
Rot. Bonds6

About N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 53304164) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID53304164
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCO[C@@H]1CCN(c2ccc(C(=O)NCc3ccc4c(c3)CCN(C3CCC3)CC4)cn2)C1
InChIInChI=1S/C26H34N4O2/c1-32-24-11-14-30(18-24)25-8-7-22(17-27-25)26(31)28-16-19-5-6-20-9-12-29(23-3-2-4-23)13-10-21(20)15-19/h5-8,15,17,23-24H,2-4,9-14,16,18H2,1H3,(H,28,31)/t24-/m1/s1
InChIKeyCXNLEFNAEQNLLG-XMMPIXPASA-N
XLogP3.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-[(3S)-3-methoxypyrrolidin-1-yl]pyrazine-2-carboxamide
CID 53302552
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
6-[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 58940703
3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161575
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-(3-methoxyazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 53304020
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
1-[6-(3-methoxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 103894520
6-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide
CID 10428924

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 53304164) is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide is CO[C@@H]1CCN(c2ccc(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]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is CXNLEFNAEQNLLG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34N4O2/c1-32-24-11-14-30(18-24)25-8-7-22(17-27-25)26(31)28-16-19-5-6-20-9-12-29(23-3-2-4-23)13-10-21(20)15-19/h5-8,15,17,23-24H,2-4,9-14,16,18H2,1H3,(H,28,31)/t24-/m1/s1.
What are the key properties of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6-[(3R)-3-methoxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 53304164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).