(6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone

C29H44N6O3 — CID 162132855

IUPAC(6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone
SMILESCC(C)N1CCCN(C(=O)c2ccccn2)CC1.COc1ccc(C(=O)N2CCCN(C(C)C)CC2)cn1
InChIInChI=1S/C15H23N3O2.C14H21N3O/c1-12(2)17-7-4-8-18(10-9-17)15(19)13-5-6-14(20-3)16-11-13;1-12(2)16-8-5-9-17(11-10-16)14(18)13-6-3-4-7-15-13/h5-6,11-12H,4,7-10H2,1-3H3;3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyZIWUMIMQZGVTLZ-UHFFFAOYSA-N
MW524.71 g/mol
LogP3.28
Rot. Bonds5

About (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone

(6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone (PubChem CID 162132855) has the molecular formula C29H44N6O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone.

Molecular Properties

Compound Name(6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone
PubChem CID162132855
Molecular FormulaC29H44N6O3
Molecular Weight524.71 g/mol
Exact Mass524.35
IUPAC Name(6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone
SMILESCC(C)N1CCCN(C(=O)c2ccccn2)CC1.COc1ccc(C(=O)N2CCCN(C(C)C)CC2)cn1
InChIInChI=1S/C15H23N3O2.C14H21N3O/c1-12(2)17-7-4-8-18(10-9-17)15(19)13-5-6-14(20-3)16-11-13;1-12(2)16-8-5-9-17(11-10-16)14(18)13-6-3-4-7-15-13/h5-6,11-12H,4,7-10H2,1-3H3;3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyZIWUMIMQZGVTLZ-UHFFFAOYSA-N
XLogP3.28
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
N-cyclopropyl-2-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 51329173
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
6-methoxy-N-[(1R,2S)-2-(4-propan-2-ylpiperazine-1-carbonyl)cyclopentyl]pyridine-3-carboxamide
CID 91912962
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 134063116
[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 138385685
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 95342710
(3-ethyl-4-methoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814057
(6-methoxy-3-pyridinyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56824064
1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 134702337

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone?
The IUPAC name of (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone (CID 162132855) is (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone.
What is the SMILES notation for (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone?
The canonical SMILES for (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone is CC(C)N1CCCN(C(=O)c2ccccn2)CC1.COc1ccc(C(=O)N2CCCN(C(C)C)CC2)cn1.
What is the InChIKey of (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone?
The InChIKey is ZIWUMIMQZGVTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C14H21N3O/c1-12(2)17-7-4-8-18(10-9-17)15(19)13-5-6-14(20-3)16-11-13;1-12(2)16-8-5-9-17(11-10-16)14(18)13-6-3-4-7-15-13/h5-6,11-12H,4,7-10H2,1-3H3;3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone?
(6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone has a molecular weight of 524.71 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone is sourced from PubChem (CID 162132855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).