(5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C21H28N4 — CID 99798826

IUPAC(5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1ccc(CN[C@@H]2CCCNc3ccccc32)c(N2CCCC2)n1
InChIInChI=1S/C21H28N4/c1-16-10-11-17(21(24-16)25-13-4-5-14-25)15-23-20-9-6-12-22-19-8-3-2-7-18(19)20/h2-3,7-8,10-11,20,22-23H,4-6,9,12-15H2,1H3/t20-/m1/s1
InChIKeyQELGPGADFYGZIH-HXUWFJFHSA-N
MW336.48 g/mol
LogP4.03
Rot. Bonds4

About (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

(5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 99798826) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
PubChem CID99798826
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name(5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1ccc(CN[C@@H]2CCCNc3ccccc32)c(N2CCCC2)n1
InChIInChI=1S/C21H28N4/c1-16-10-11-17(21(24-16)25-13-4-5-14-25)15-23-20-9-6-12-22-19-8-3-2-7-18(19)20/h2-3,7-8,10-11,20,22-23H,4-6,9,12-15H2,1H3/t20-/m1/s1
InChIKeyQELGPGADFYGZIH-HXUWFJFHSA-N
XLogP4.03
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The IUPAC name of (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 99798826) is (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.
What is the SMILES notation for (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The canonical SMILES for (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is Cc1ccc(CN[C@@H]2CCCNc3ccccc32)c(N2CCCC2)n1.
What is the InChIKey of (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The InChIKey is QELGPGADFYGZIH-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4/c1-16-10-11-17(21(24-16)25-13-4-5-14-25)15-23-20-9-6-12-22-19-8-3-2-7-18(19)20/h2-3,7-8,10-11,20,22-23H,4-6,9,12-15H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
(5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 336.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 99798826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).