3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

C17H28N6O — CID 70770142

IUPAC3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(CC1[C@H]3CNC[C@@H]13)C2
InChIInChI=1S/C17H28N6O/c1-21(2)17(24)19-7-12-6-13-10-22(4-3-5-23(13)20-12)11-16-14-8-18-9-15(14)16/h6,14-16,18H,3-5,7-11H2,1-2H3,(H,19,24)/t14-,15+,16?
InChIKeyGHNRVQSVFDTDRY-XYPWUTKMSA-N
MW332.45 g/mol
LogP0.33
Rot. Bonds4

About 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70770142) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70770142
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCCN(CC1[C@H]3CNC[C@@H]13)C2
InChIInChI=1S/C17H28N6O/c1-21(2)17(24)19-7-12-6-13-10-22(4-3-5-23(13)20-12)11-16-14-8-18-9-15(14)16/h6,14-16,18H,3-5,7-11H2,1-2H3,(H,19,24)/t14-,15+,16?
InChIKeyGHNRVQSVFDTDRY-XYPWUTKMSA-N
XLogP0.33
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

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CID 70786544
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CID 70704642
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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 70770142) is 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1cc2n(n1)CCCN(CC1[C@H]3CNC[C@@H]13)C2.
What is the InChIKey of 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is GHNRVQSVFDTDRY-XYPWUTKMSA-N. The full InChI is InChI=1S/C17H28N6O/c1-21(2)17(24)19-7-12-6-13-10-22(4-3-5-23(13)20-12)11-16-14-8-18-9-15(14)16/h6,14-16,18H,3-5,7-11H2,1-2H3,(H,19,24)/t14-,15+,16?.
What are the key properties of 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 332.45 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70770142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).