1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one

C29H30N4O3 — CID 91036962

IUPAC1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cn2nc(C(=O)C=CN3CCC[C@H](c4ccccc4)C3)c3c(OC)nccc32)cc1
InChIInChI=1S/C29H30N4O3/c1-35-24-12-10-21(11-13-24)19-33-25-14-16-30-29(36-2)27(25)28(31-33)26(34)15-18-32-17-6-9-23(20-32)22-7-4-3-5-8-22/h3-5,7-8,10-16,18,23H,6,9,17,19-20H2,1-2H3/t23-/m0/s1
InChIKeyBSWWNKBLXLAXJD-QHCPKHFHSA-N
MW482.58 g/mol
LogP5.07
Rot. Bonds8

About 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one

1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 91036962) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
PubChem CID91036962
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cn2nc(C(=O)C=CN3CCC[C@H](c4ccccc4)C3)c3c(OC)nccc32)cc1
InChIInChI=1S/C29H30N4O3/c1-35-24-12-10-21(11-13-24)19-33-25-14-16-30-29(36-2)27(25)28(31-33)26(34)15-18-32-17-6-9-23(20-32)22-7-4-3-5-8-22/h3-5,7-8,10-16,18,23H,6,9,17,19-20H2,1-2H3/t23-/m0/s1
InChIKeyBSWWNKBLXLAXJD-QHCPKHFHSA-N
XLogP5.07
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one (CID 91036962) is 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one is COc1ccc(Cn2nc(C(=O)C=CN3CCC[C@H](c4ccccc4)C3)c3c(OC)nccc32)cc1.
What is the InChIKey of 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is BSWWNKBLXLAXJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-35-24-12-10-21(11-13-24)19-33-25-14-16-30-29(36-2)27(25)28(31-33)26(34)15-18-32-17-6-9-23(20-32)22-7-4-3-5-8-22/h3-5,7-8,10-16,18,23H,6,9,17,19-20H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one?
1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 482.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91036962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).