N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide

C28H27N5O3 — CID 130271713

IUPACN-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)NCc4cccc(OC)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C28H27N5O3/c1-3-26(34)32-14-12-22(18-32)33-25-11-13-29-17-24(25)27(31-33)20-7-9-21(10-8-20)28(35)30-16-19-5-4-6-23(15-19)36-2/h3-11,13,15,17,22H,1,12,14,16,18H2,2H3,(H,30,35)/t22-/m1/s1
InChIKeyHNPPNJKPDNDWDZ-JOCHJYFZSA-N
MW481.56 g/mol
LogP4.00
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide

N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide (PubChem CID 130271713) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide
PubChem CID130271713
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)NCc4cccc(OC)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C28H27N5O3/c1-3-26(34)32-14-12-22(18-32)33-25-11-13-29-17-24(25)27(31-33)20-7-9-21(10-8-20)28(35)30-16-19-5-4-6-23(15-19)36-2/h3-11,13,15,17,22H,1,12,14,16,18H2,2H3,(H,30,35)/t22-/m1/s1
InChIKeyHNPPNJKPDNDWDZ-JOCHJYFZSA-N
XLogP4.00
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide (CID 130271713) is N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)NCc4cccc(OC)c4)cc3)c3cnccc32)C1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?
The InChIKey is HNPPNJKPDNDWDZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-3-26(34)32-14-12-22(18-32)33-25-11-13-29-17-24(25)27(31-33)20-7-9-21(10-8-20)28(35)30-16-19-5-4-6-23(15-19)36-2/h3-11,13,15,17,22H,1,12,14,16,18H2,2H3,(H,30,35)/t22-/m1/s1.
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide?
N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzamide is sourced from PubChem (CID 130271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).