methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate

C27H29N5O4 — CID 67477403

IUPACmethyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nn(Cc3ccc(OC)cc3)c3cc(C)nc(NC4CCOCC4)c23)c1
InChIInChI=1S/C27H29N5O4/c1-17-14-23-24(26(29-17)30-20-9-12-36-13-10-20)25(22-15-19(8-11-28-22)27(33)35-3)31-32(23)16-18-4-6-21(34-2)7-5-18/h4-8,11,14-15,20H,9-10,12-13,16H2,1-3H3,(H,29,30)
InChIKeyCYTADFOXZDUQPB-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.24
Rot. Bonds7

About methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate

methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate (PubChem CID 67477403) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate
PubChem CID67477403
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Namemethyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nn(Cc3ccc(OC)cc3)c3cc(C)nc(NC4CCOCC4)c23)c1
InChIInChI=1S/C27H29N5O4/c1-17-14-23-24(26(29-17)30-20-9-12-36-13-10-20)25(22-15-19(8-11-28-22)27(33)35-3)31-32(23)16-18-4-6-21(34-2)7-5-18/h4-8,11,14-15,20H,9-10,12-13,16H2,1-3H3,(H,29,30)
InChIKeyCYTADFOXZDUQPB-UHFFFAOYSA-N
XLogP4.24
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate (CID 67477403) is methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2nn(Cc3ccc(OC)cc3)c3cc(C)nc(NC4CCOCC4)c23)c1.
What is the InChIKey of methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate?
The InChIKey is CYTADFOXZDUQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17-14-23-24(26(29-17)30-20-9-12-36-13-10-20)25(22-15-19(8-11-28-22)27(33)35-3)31-32(23)16-18-4-6-21(34-2)7-5-18/h4-8,11,14-15,20H,9-10,12-13,16H2,1-3H3,(H,29,30).
What are the key properties of methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate?
methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67477403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).