7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide

C26H31N5O2 — CID 154988071

IUPAC7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)C5)nn3)cc2cn1
InChIInChI=1S/C26H31N5O2/c1-25-7-8-26(2,15-25)13-18(12-25)31(4)23-6-5-20(29-30-23)19-9-17-14-28-21(24(33)27-3)10-16(17)11-22(19)32/h5-6,9-11,14,18,32H,7-8,12-13,15H2,1-4H3,(H,27,33)/t18?,25-,26+
InChIKeyHOGKJOHDLXGPSF-QVSSVBRDSA-N
MW445.57 g/mol
LogP4.55
Rot. Bonds4

About 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide

7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (PubChem CID 154988071) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
PubChem CID154988071
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)C5)nn3)cc2cn1
InChIInChI=1S/C26H31N5O2/c1-25-7-8-26(2,15-25)13-18(12-25)31(4)23-6-5-20(29-30-23)19-9-17-14-28-21(24(33)27-3)10-16(17)11-22(19)32/h5-6,9-11,14,18,32H,7-8,12-13,15H2,1-4H3,(H,27,33)/t18?,25-,26+
InChIKeyHOGKJOHDLXGPSF-QVSSVBRDSA-N
XLogP4.55
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide (CID 154988071) is 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)C5)nn3)cc2cn1.
What is the InChIKey of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
The InChIKey is HOGKJOHDLXGPSF-QVSSVBRDSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-25-7-8-26(2,15-25)13-18(12-25)31(4)23-6-5-20(29-30-23)19-9-17-14-28-21(24(33)27-3)10-16(17)11-22(19)32/h5-6,9-11,14,18,32H,7-8,12-13,15H2,1-4H3,(H,27,33)/t18?,25-,26+.
What are the key properties of 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide?
7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-6-hydroxy-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 154988071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).