6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C26H29N5O4 — CID 45159486

IUPAC6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1ccc(-c2cc(C(=O)N3CC(=O)N(Cc4cccnc4)CC(OCC4CC4)C3)[nH]n2)cc1
InChIInChI=1S/C26H29N5O4/c1-34-21-8-6-20(7-9-21)23-11-24(29-28-23)26(33)31-15-22(35-17-18-4-5-18)14-30(25(32)16-31)13-19-3-2-10-27-12-19/h2-3,6-12,18,22H,4-5,13-17H2,1H3,(H,28,29)
InChIKeySTYLIQIDPIASPE-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.76
Rot. Bonds8

About 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45159486) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID45159486
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1ccc(-c2cc(C(=O)N3CC(=O)N(Cc4cccnc4)CC(OCC4CC4)C3)[nH]n2)cc1
InChIInChI=1S/C26H29N5O4/c1-34-21-8-6-20(7-9-21)23-11-24(29-28-23)26(33)31-15-22(35-17-18-4-5-18)14-30(25(32)16-31)13-19-3-2-10-27-12-19/h2-3,6-12,18,22H,4-5,13-17H2,1H3,(H,28,29)
InChIKeySTYLIQIDPIASPE-UHFFFAOYSA-N
XLogP2.76
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26135851
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
6-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 91894557
(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
(6S)-6-(cyclopropylmethoxy)-4-(1-phenylcyclopropanecarbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26133605
(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26146126
(6R)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 26146101
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350
6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 45161794
(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26227547

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45159486) is 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is COc1ccc(-c2cc(C(=O)N3CC(=O)N(Cc4cccnc4)CC(OCC4CC4)C3)[nH]n2)cc1.
What is the InChIKey of 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is STYLIQIDPIASPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-34-21-8-6-20(7-9-21)23-11-24(29-28-23)26(33)31-15-22(35-17-18-4-5-18)14-30(25(32)16-31)13-19-3-2-10-27-12-19/h2-3,6-12,18,22H,4-5,13-17H2,1H3,(H,28,29).
What are the key properties of 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 475.55 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).