[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone

C27H35N5O — CID 55956354

IUPAC[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCCN(CC4CCCCC4)CC3)c12
InChIInChI=1S/C27H35N5O/c1-20-25-23(18-24(22-12-7-4-8-13-22)28-26(25)30(2)29-20)27(33)32-15-9-14-31(16-17-32)19-21-10-5-3-6-11-21/h4,7-8,12-13,18,21H,3,5-6,9-11,14-17,19H2,1-2H3
InChIKeyANVAAUPPQAPHFZ-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.67
Rot. Bonds4

About [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone

[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 55956354) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID55956354
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCCN(CC4CCCCC4)CC3)c12
InChIInChI=1S/C27H35N5O/c1-20-25-23(18-24(22-12-7-4-8-13-22)28-26(25)30(2)29-20)27(33)32-15-9-14-31(16-17-32)19-21-10-5-3-6-11-21/h4,7-8,12-13,18,21H,3,5-6,9-11,14-17,19H2,1-2H3
InChIKeyANVAAUPPQAPHFZ-UHFFFAOYSA-N
XLogP4.67
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396591
1-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349357
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119396590
azepan-1-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44823238
[4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55522948
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55501194
[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51854350
(3,4-dimethoxyphenyl)-[4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 34484289
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
1-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 44822938
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44821447
[6-(4-methoxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51854053

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone (CID 55956354) is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone is Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCCN(CC4CCCCC4)CC3)c12.
What is the InChIKey of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is ANVAAUPPQAPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-20-25-23(18-24(22-12-7-4-8-13-22)28-26(25)30(2)29-20)27(33)32-15-9-14-31(16-17-32)19-21-10-5-3-6-11-21/h4,7-8,12-13,18,21H,3,5-6,9-11,14-17,19H2,1-2H3.
What are the key properties of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone?
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 445.61 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 55956354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).