(6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol

C20H23N5O — CID 100600637

IUPAC(6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol
SMILESNc1ncccc1CN1CCN(c2nccc3ccccc23)C[C@H](O)C1
InChIInChI=1S/C20H23N5O/c21-19-16(5-3-8-22-19)12-24-10-11-25(14-17(26)13-24)20-18-6-2-1-4-15(18)7-9-23-20/h1-9,17,26H,10-14H2,(H2,21,22)/t17-/m1/s1
InChIKeyJPZNDQRSGOQBKQ-QGZVFWFLSA-N
MW349.44 g/mol
LogP1.90
Rot. Bonds3

About (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol

(6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol (PubChem CID 100600637) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol
PubChem CID100600637
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol
SMILESNc1ncccc1CN1CCN(c2nccc3ccccc23)C[C@H](O)C1
InChIInChI=1S/C20H23N5O/c21-19-16(5-3-8-22-19)12-24-10-11-25(14-17(26)13-24)20-18-6-2-1-4-15(18)7-9-23-20/h1-9,17,26H,10-14H2,(H2,21,22)/t17-/m1/s1
InChIKeyJPZNDQRSGOQBKQ-QGZVFWFLSA-N
XLogP1.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893
(6R)-1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol
CID 97281064
1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol
CID 121415522
(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 124751138
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pyridin-2-amine
CID 79945516
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
3-isoquinolin-1-yl-3-azabicyclo[3.1.0]hexan-6-amine
CID 69122033
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol (CID 100600637) is (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol is Nc1ncccc1CN1CCN(c2nccc3ccccc23)C[C@H](O)C1.
What is the InChIKey of (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol?
The InChIKey is JPZNDQRSGOQBKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O/c21-19-16(5-3-8-22-19)12-24-10-11-25(14-17(26)13-24)20-18-6-2-1-4-15(18)7-9-23-20/h1-9,17,26H,10-14H2,(H2,21,22)/t17-/m1/s1.
What are the key properties of (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol?
(6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol has a molecular weight of 349.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol is sourced from PubChem (CID 100600637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).