1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea

C17H30N6O — CID 70736500

IUPAC1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(CC1CCCNC1)C2
InChIInChI=1S/C17H30N6O/c1-21(2)17(24)19-11-15-9-16-13-22(7-4-8-23(16)20-15)12-14-5-3-6-18-10-14/h9,14,18H,3-8,10-13H2,1-2H3,(H,19,24)
InChIKeyJXRSAMPTCPKXIJ-UHFFFAOYSA-N
MW334.47 g/mol
LogP0.86
Rot. Bonds4

About 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea

1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (PubChem CID 70736500) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
PubChem CID70736500
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(CC1CCCNC1)C2
InChIInChI=1S/C17H30N6O/c1-21(2)17(24)19-11-15-9-16-13-22(7-4-8-23(16)20-15)12-14-5-3-6-18-10-14/h9,14,18H,3-8,10-13H2,1-2H3,(H,19,24)
InChIKeyJXRSAMPTCPKXIJ-UHFFFAOYSA-N
XLogP0.86
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (CID 70736500) is 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is CN(C)C(=O)NCc1cc2n(n1)CCCN(CC1CCCNC1)C2.
What is the InChIKey of 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The InChIKey is JXRSAMPTCPKXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-21(2)17(24)19-11-15-9-16-13-22(7-4-8-23(16)20-15)12-14-5-3-6-18-10-14/h9,14,18H,3-8,10-13H2,1-2H3,(H,19,24).
What are the key properties of 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea has a molecular weight of 334.47 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[5-(piperidin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is sourced from PubChem (CID 70736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).