8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C30H33N7O4 — CID 44563832

IUPAC8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1
InChIInChI=1S/C30H33N7O4/c1-3-36-12-6-11-30(40,18-36)20-8-5-9-21(14-20)33-29-32-16-23-26(38)24(28(39)35-41-2)17-37(27(23)34-29)22-13-19-7-4-10-25(19)31-15-22/h5,8-9,13-17,40H,3-4,6-7,10-12,18H2,1-2H3,(H,35,39)(H,32,33,34)
InChIKeyMOUZVKTYPISKNR-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.00
Rot. Bonds7

About 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 44563832) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID44563832
Molecular FormulaC30H33N7O4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Name8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1
InChIInChI=1S/C30H33N7O4/c1-3-36-12-6-11-30(40,18-36)20-8-5-9-21(14-20)33-29-32-16-23-26(38)24(28(39)35-41-2)17-37(27(23)34-29)22-13-19-7-4-10-25(19)31-15-22/h5,8-9,13-17,40H,3-4,6-7,10-12,18H2,1-2H3,(H,35,39)(H,32,33,34)
InChIKeyMOUZVKTYPISKNR-UHFFFAOYSA-N
XLogP3.00
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 44563832) is 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1.
What is the InChIKey of 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MOUZVKTYPISKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-3-36-12-6-11-30(40,18-36)20-8-5-9-21(14-20)33-29-32-16-23-26(38)24(28(39)35-41-2)17-37(27(23)34-29)22-13-19-7-4-10-25(19)31-15-22/h5,8-9,13-17,40H,3-4,6-7,10-12,18H2,1-2H3,(H,35,39)(H,32,33,34).
What are the key properties of 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 44563832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).