(6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol

C23H25N7O — CID 72715139

IUPAC(6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNC[C@H](O)C3)n2)c1
InChIInChI=1S/C23H25N7O/c1-2-16-8-17(11-25-10-16)20-9-21-18(12-26-20)13-27-30(21)23-5-3-4-22(28-23)29-7-6-24-14-19(31)15-29/h3-5,8-13,19,24,31H,2,6-7,14-15H2,1H3/t19-/m0/s1
InChIKeyQBMHBUSZNODSPS-IBGZPJMESA-N
MW415.50 g/mol
LogP2.21
Rot. Bonds4

About (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol

(6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol (PubChem CID 72715139) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
PubChem CID72715139
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name(6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNC[C@H](O)C3)n2)c1
InChIInChI=1S/C23H25N7O/c1-2-16-8-17(11-25-10-16)20-9-21-18(12-26-20)13-27-30(21)23-5-3-4-22(28-23)29-7-6-24-14-19(31)15-29/h3-5,8-13,19,24,31H,2,6-7,14-15H2,1H3/t19-/m0/s1
InChIKeyQBMHBUSZNODSPS-IBGZPJMESA-N
XLogP2.21
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol (CID 72715139) is (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol is CCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNC[C@H](O)C3)n2)c1.
What is the InChIKey of (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
The InChIKey is QBMHBUSZNODSPS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N7O/c1-2-16-8-17(11-25-10-16)20-9-21-18(12-26-20)13-27-30(21)23-5-3-4-22(28-23)29-7-6-24-14-19(31)15-29/h3-5,8-13,19,24,31H,2,6-7,14-15H2,1H3/t19-/m0/s1.
What are the key properties of (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
(6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol has a molecular weight of 415.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 72715139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).