formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H34N4O4 — CID 166599290

IUPACformic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4cccc(C)c4n3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C24H32N4O2.CH2O2/c1-3-6-20-17-11-18(21-8-4-9-22(29)28(20)21)14-26(13-17)15-19-12-23(30)27-10-5-7-16(2)24(27)25-19;2-1-3/h5,7,10,12,17-18,20-21H,3-4,6,8-9,11,13-15H2,1-2H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1
InChIKeyAAZOJVJNQYVGMH-ZCDMFCAKSA-N
MW454.57 g/mol
LogP2.71
Rot. Bonds4

About formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 166599290) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Nameformic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID166599290
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nameformic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4cccc(C)c4n3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C24H32N4O2.CH2O2/c1-3-6-20-17-11-18(21-8-4-9-22(29)28(20)21)14-26(13-17)15-19-12-23(30)27-10-5-7-16(2)24(27)25-19;2-1-3/h5,7,10,12,17-18,20-21H,3-4,6,8-9,11,13-15H2,1-2H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1
InChIKeyAAZOJVJNQYVGMH-ZCDMFCAKSA-N
XLogP2.71
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 166599290) is formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4cccc(C)c4n3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is AAZOJVJNQYVGMH-ZCDMFCAKSA-N. The full InChI is InChI=1S/C24H32N4O2.CH2O2/c1-3-6-20-17-11-18(21-8-4-9-22(29)28(20)21)14-26(13-17)15-19-12-23(30)27-10-5-7-16(2)24(27)25-19;2-1-3/h5,7,10,12,17-18,20-21H,3-4,6,8-9,11,13-15H2,1-2H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1.
What are the key properties of formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 454.57 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1R,2S,8S,9S)-11-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 166599290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).