3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one

C30H35N5O3S — CID 118155835

IUPAC3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one
SMILESO=C1CC2(CCN(CCN3Cc4cc(/C=C/C(=O)N5CC=C(Cc6cccs6)CC5)cnc4NC3=O)CC2)C1
InChIInChI=1S/C30H35N5O3S/c36-25-18-30(19-25)7-11-33(12-8-30)13-14-35-21-24-16-23(20-31-28(24)32-29(35)38)3-4-27(37)34-9-5-22(6-10-34)17-26-2-1-15-39-26/h1-5,15-16,20H,6-14,17-19,21H2,(H,31,32,38)/b4-3+
InChIKeyTUASZTFTJRVLMC-ONEGZZNKSA-N
MW545.71 g/mol
LogP4.35
Rot. Bonds7

About 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one

3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one (PubChem CID 118155835) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one
PubChem CID118155835
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC Name3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one
SMILESO=C1CC2(CCN(CCN3Cc4cc(/C=C/C(=O)N5CC=C(Cc6cccs6)CC5)cnc4NC3=O)CC2)C1
InChIInChI=1S/C30H35N5O3S/c36-25-18-30(19-25)7-11-33(12-8-30)13-14-35-21-24-16-23(20-31-28(24)32-29(35)38)3-4-27(37)34-9-5-22(6-10-34)17-26-2-1-15-39-26/h1-5,15-16,20H,6-14,17-19,21H2,(H,31,32,38)/b4-3+
InChIKeyTUASZTFTJRVLMC-ONEGZZNKSA-N
XLogP4.35
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one (CID 118155835) is 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one is O=C1CC2(CCN(CCN3Cc4cc(/C=C/C(=O)N5CC=C(Cc6cccs6)CC5)cnc4NC3=O)CC2)C1.
What is the InChIKey of 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is TUASZTFTJRVLMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H35N5O3S/c36-25-18-30(19-25)7-11-33(12-8-30)13-14-35-21-24-16-23(20-31-28(24)32-29(35)38)3-4-27(37)34-9-5-22(6-10-34)17-26-2-1-15-39-26/h1-5,15-16,20H,6-14,17-19,21H2,(H,31,32,38)/b4-3+.
What are the key properties of 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one?
3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 545.71 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)ethyl]-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 118155835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).