2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C21H26N4O — CID 18377415

IUPAC2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCc2[nH]ncc2C1)CCC3
InChIInChI=1S/C21H26N4O/c26-20-21(10-4-6-15-5-3-7-18(23-20)19(15)21)9-1-2-11-25-12-8-17-16(14-25)13-22-24-17/h3,5,7,13H,1-2,4,6,8-12,14H2,(H,22,24)(H,23,26)
InChIKeyRTLYDCLNWRVYQW-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.16
Rot. Bonds5

About 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 18377415) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID18377415
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCc2[nH]ncc2C1)CCC3
InChIInChI=1S/C21H26N4O/c26-20-21(10-4-6-15-5-3-7-18(23-20)19(15)21)9-1-2-11-25-12-8-17-16(14-25)13-22-24-17/h3,5,7,13H,1-2,4,6,8-12,14H2,(H,22,24)(H,23,26)
InChIKeyRTLYDCLNWRVYQW-UHFFFAOYSA-N
XLogP3.16
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 18377415) is 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CCc2[nH]ncc2C1)CCC3.
What is the InChIKey of 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is RTLYDCLNWRVYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c26-20-21(10-4-6-15-5-3-7-18(23-20)19(15)21)9-1-2-11-25-12-8-17-16(14-25)13-22-24-17/h3,5,7,13H,1-2,4,6,8-12,14H2,(H,22,24)(H,23,26).
What are the key properties of 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 350.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 18377415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).