N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

C22H31N5O — CID 70748714

IUPACN-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCN(CC1Cc2ccccc2CN1C)C(=O)CCc1cc2n(n1)CCCNC2
InChIInChI=1S/C22H31N5O/c1-25-15-18-7-4-3-6-17(18)12-21(25)16-26(2)22(28)9-8-19-13-20-14-23-10-5-11-27(20)24-19/h3-4,6-7,13,21,23H,5,8-12,14-16H2,1-2H3
InChIKeyAPFZIFIPVAQIJF-UHFFFAOYSA-N
MW381.52 g/mol
LogP1.82
Rot. Bonds5

About N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (PubChem CID 70748714) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
PubChem CID70748714
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCN(CC1Cc2ccccc2CN1C)C(=O)CCc1cc2n(n1)CCCNC2
InChIInChI=1S/C22H31N5O/c1-25-15-18-7-4-3-6-17(18)12-21(25)16-26(2)22(28)9-8-19-13-20-14-23-10-5-11-27(20)24-19/h3-4,6-7,13,21,23H,5,8-12,14-16H2,1-2H3
InChIKeyAPFZIFIPVAQIJF-UHFFFAOYSA-N
XLogP1.82
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The IUPAC name of N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (CID 70748714) is N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.
What is the SMILES notation for N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The canonical SMILES for N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is CN(CC1Cc2ccccc2CN1C)C(=O)CCc1cc2n(n1)CCCNC2.
What is the InChIKey of N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The InChIKey is APFZIFIPVAQIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-25-15-18-7-4-3-6-17(18)12-21(25)16-26(2)22(28)9-8-19-13-20-14-23-10-5-11-27(20)24-19/h3-4,6-7,13,21,23H,5,8-12,14-16H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide has a molecular weight of 381.52 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is sourced from PubChem (CID 70748714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).