1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

C26H31N5O3 — CID 26219960

IUPAC1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)o1
InChIInChI=1S/C26H31N5O3/c1-19-7-8-21(34-19)17-29-13-10-23-22(18-29)25(26(33)30-14-11-24(32)27-12-16-30)28-31(23)15-9-20-5-3-2-4-6-20/h2-8H,9-18H2,1H3,(H,27,32)
InChIKeyOMKSCIMLXXQACH-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.55
Rot. Bonds6

About 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 26219960) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID26219960
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)o1
InChIInChI=1S/C26H31N5O3/c1-19-7-8-21(34-19)17-29-13-10-23-22(18-29)25(26(33)30-14-11-24(32)27-12-16-30)28-31(23)15-9-20-5-3-2-4-6-20/h2-8H,9-18H2,1H3,(H,27,32)
InChIKeyOMKSCIMLXXQACH-UHFFFAOYSA-N
XLogP2.55
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26227099
1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26224554
1-[5-[(2S)-butan-2-yl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26219349
1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26220473
1-[5-(2-cyclopentylacetyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26227545
morpholin-4-yl-[1-(2-phenylethyl)-5-(quinolin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanone
CID 26139970
(4-hydroxypiperidin-1-yl)-[1-(2-phenylethyl)-5-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanone
CID 26215389
1-(2-hydroxyethyl)-5-[(5-methylfuran-2-yl)methyl]-N-(1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 45164988
2,2-dimethyl-1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 26137509
4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 26225867
4-[1-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 26141606
[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 26227260

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (CID 26219960) is 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is Cc1ccc(CN2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)o1.
What is the InChIKey of 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is OMKSCIMLXXQACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-19-7-8-21(34-19)17-29-13-10-23-22(18-29)25(26(33)30-14-11-24(32)27-12-16-30)28-31(23)15-9-20-5-3-2-4-6-20/h2-8H,9-18H2,1H3,(H,27,32).
What are the key properties of 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 461.57 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26219960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).