5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C20H30N6O — CID 95714127

IUPAC5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1ncn2c1CN(Cc1cc3n(n1)CCCN(C[C@@H]1CCOC1)C3)CCC2
InChIInChI=1S/C20H30N6O/c1-4-24(14-20-10-21-16-25(20)6-1)12-18-9-19-13-23(5-2-7-26(19)22-18)11-17-3-8-27-15-17/h9-10,16-17H,1-8,11-15H2/t17-/m0/s1
InChIKeyCJRKXDVIEUIWHZ-KRWDZBQOSA-N
MW370.50 g/mol
LogP1.73
Rot. Bonds4

About 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 95714127) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID95714127
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1ncn2c1CN(Cc1cc3n(n1)CCCN(C[C@@H]1CCOC1)C3)CCC2
InChIInChI=1S/C20H30N6O/c1-4-24(14-20-10-21-16-25(20)6-1)12-18-9-19-13-23(5-2-7-26(19)22-18)11-17-3-8-27-15-17/h9-10,16-17H,1-8,11-15H2/t17-/m0/s1
InChIKeyCJRKXDVIEUIWHZ-KRWDZBQOSA-N
XLogP1.73
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 95714127) is 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is c1ncn2c1CN(Cc1cc3n(n1)CCCN(C[C@@H]1CCOC1)C3)CCC2.
What is the InChIKey of 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is CJRKXDVIEUIWHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N6O/c1-4-24(14-20-10-21-16-25(20)6-1)12-18-9-19-13-23(5-2-7-26(19)22-18)11-17-3-8-27-15-17/h9-10,16-17H,1-8,11-15H2/t17-/m0/s1.
What are the key properties of 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 370.50 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-oxolan-3-yl]methyl]-2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 95714127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).