2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

C25H29N5O — CID 11495352

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2cnc(NN3CCC4CCCCC43)nc2n(C2CC2)c1=O
InChIInChI=1S/C25H29N5O/c1-16-6-2-4-8-20(16)21-14-18-15-26-25(27-23(18)30(24(21)31)19-10-11-19)28-29-13-12-17-7-3-5-9-22(17)29/h2,4,6,8,14-15,17,19,22H,3,5,7,9-13H2,1H3,(H,26,27,28)
InChIKeyHEYOWINVHJWJHL-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.69
Rot. Bonds4

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 11495352) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID11495352
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2cnc(NN3CCC4CCCCC43)nc2n(C2CC2)c1=O
InChIInChI=1S/C25H29N5O/c1-16-6-2-4-8-20(16)21-14-18-15-26-25(27-23(18)30(24(21)31)19-10-11-19)28-29-13-12-17-7-3-5-9-22(17)29/h2,4,6,8,14-15,17,19,22H,3,5,7,9-13H2,1H3,(H,26,27,28)
InChIKeyHEYOWINVHJWJHL-UHFFFAOYSA-N
XLogP4.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one (CID 11495352) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is Cc1ccccc1-c1cc2cnc(NN3CCC4CCCCC43)nc2n(C2CC2)c1=O.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HEYOWINVHJWJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-16-6-2-4-8-20(16)21-14-18-15-26-25(27-23(18)30(24(21)31)19-10-11-19)28-29-13-12-17-7-3-5-9-22(17)29/h2,4,6,8,14-15,17,19,22H,3,5,7,9-13H2,1H3,(H,26,27,28).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 415.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)-8-cyclopropyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11495352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).