3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

C20H35N5O — CID 96579532

IUPAC3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCC(C)=CCC[C@H](C)CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C20H35N5O/c1-16(2)8-6-9-17(3)14-24-10-7-11-25-19(15-24)12-18(22-25)13-21-20(26)23(4)5/h8,12,17H,6-7,9-11,13-15H2,1-5H3,(H,21,26)/t17-/m0/s1
InChIKeyZDHGQRCDAUNDKC-KRWDZBQOSA-N
MW361.53 g/mol
LogP3.24
Rot. Bonds7

About 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 96579532) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID96579532
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCC(C)=CCC[C@H](C)CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C20H35N5O/c1-16(2)8-6-9-17(3)14-24-10-7-11-25-19(15-24)12-18(22-25)13-21-20(26)23(4)5/h8,12,17H,6-7,9-11,13-15H2,1-5H3,(H,21,26)/t17-/m0/s1
InChIKeyZDHGQRCDAUNDKC-KRWDZBQOSA-N
XLogP3.24
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 96579532) is 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-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-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is CC(C)=CCC[C@H](C)CN1CCCn2nc(CNC(=O)N(C)C)cc2C1.
What is the InChIKey of 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is ZDHGQRCDAUNDKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35N5O/c1-16(2)8-6-9-17(3)14-24-10-7-11-25-19(15-24)12-18(22-25)13-21-20(26)23(4)5/h8,12,17H,6-7,9-11,13-15H2,1-5H3,(H,21,26)/t17-/m0/s1.
What are the key properties of 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 361.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2S)-2,6-dimethylhept-5-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 96579532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).