2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C17H25N7O2 — CID 70760797

IUPAC2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESNC1=NC2(CCN(C(=O)CCc3cc4n(n3)CCCNC4)CC2)C(=O)N1
InChIInChI=1S/C17H25N7O2/c18-16-20-15(26)17(21-16)4-8-23(9-5-17)14(25)3-2-12-10-13-11-19-6-1-7-24(13)22-12/h10,19H,1-9,11H2,(H3,18,20,21,26)
InChIKeyUPRWTMCGRDDNBK-UHFFFAOYSA-N
MW359.43 g/mol
LogP-0.89
Rot. Bonds3

About 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 70760797) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID70760797
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESNC1=NC2(CCN(C(=O)CCc3cc4n(n3)CCCNC4)CC2)C(=O)N1
InChIInChI=1S/C17H25N7O2/c18-16-20-15(26)17(21-16)4-8-23(9-5-17)14(25)3-2-12-10-13-11-19-6-1-7-24(13)22-12/h10,19H,1-9,11H2,(H3,18,20,21,26)
InChIKeyUPRWTMCGRDDNBK-UHFFFAOYSA-N
XLogP-0.89
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 70760797) is 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is NC1=NC2(CCN(C(=O)CCc3cc4n(n3)CCCNC4)CC2)C(=O)N1.
What is the InChIKey of 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is UPRWTMCGRDDNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c18-16-20-15(26)17(21-16)4-8-23(9-5-17)14(25)3-2-12-10-13-11-19-6-1-7-24(13)22-12/h10,19H,1-9,11H2,(H3,18,20,21,26).
What are the key properties of 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 359.43 g/mol, XLogP of -0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 70760797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).