N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

C24H29N5O — CID 70706905

IUPACN-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCc1ccc(C(NC(=O)CCc2cc3n(n2)CCCNC3)c2cccnc2)cc1C
InChIInChI=1S/C24H29N5O/c1-17-6-7-19(13-18(17)2)24(20-5-3-10-25-15-20)27-23(30)9-8-21-14-22-16-26-11-4-12-29(22)28-21/h3,5-7,10,13-15,24,26H,4,8-9,11-12,16H2,1-2H3,(H,27,30)
InChIKeyMGORTPMWOCTABL-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.23
Rot. Bonds6

About N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (PubChem CID 70706905) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
PubChem CID70706905
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCc1ccc(C(NC(=O)CCc2cc3n(n2)CCCNC3)c2cccnc2)cc1C
InChIInChI=1S/C24H29N5O/c1-17-6-7-19(13-18(17)2)24(20-5-3-10-25-15-20)27-23(30)9-8-21-14-22-16-26-11-4-12-29(22)28-21/h3,5-7,10,13-15,24,26H,4,8-9,11-12,16H2,1-2H3,(H,27,30)
InChIKeyMGORTPMWOCTABL-UHFFFAOYSA-N
XLogP3.23
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-1,3-thiazol-4-yl)-N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]propanamide
CID 74245190
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-4-sulfamoylbutanamide
CID 131900152
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
CID 131892139
N-(3-pyridin-3-ylphenyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide
CID 70752205
N,N-dimethyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 176890096
2-(4-chlorophenyl)-N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]acetamide
CID 20897057
N-[(R)-(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-methylpropanamide
CID 92500236
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70727267
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
CID 74243950
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide
CID 70756446
N-[(1R)-1-imidazo[1,2-a]pyrimidin-2-ylpropyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95895815
N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide
CID 70722632

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The IUPAC name of N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (CID 70706905) is N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is Cc1ccc(C(NC(=O)CCc2cc3n(n2)CCCNC3)c2cccnc2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The InChIKey is MGORTPMWOCTABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-17-6-7-19(13-18(17)2)24(20-5-3-10-25-15-20)27-23(30)9-8-21-14-22-16-26-11-4-12-29(22)28-21/h3,5-7,10,13-15,24,26H,4,8-9,11-12,16H2,1-2H3,(H,27,30).
What are the key properties of N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide has a molecular weight of 403.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is sourced from PubChem (CID 70706905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).