(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

C24H32N4O2 — CID 165425739

IUPAC(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
InChIInChI=1S/C24H32N4O2/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/h5,7,10,12,17-18,20-21H,3-4,6,8-9,11,13-15H2,1-2H3/t17-,18+,20-,21-/m0/s1
InChIKeyTUFBRTRQDKPLFL-YHELAOLJSA-N
MW408.55 g/mol
LogP3.00
Rot. Bonds4

About (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

(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 165425739) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (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 Name(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 CID165425739
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name(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
InChIInChI=1S/C24H32N4O2/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/h5,7,10,12,17-18,20-21H,3-4,6,8-9,11,13-15H2,1-2H3/t17-,18+,20-,21-/m0/s1
InChIKeyTUFBRTRQDKPLFL-YHELAOLJSA-N
XLogP3.00
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

8-methyl-2-{[(4aS*,8aR*)-1-(3-methylbutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 70721545
(1R,2S,8S,11R,16S)-8-isopropyl-11-methyl-18-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione
CID 154821063
7-chloro-2-[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-ylmethyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 155494434
(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163334800
7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 164694636
(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696666
3-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one formate
CID 165419296
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
6-methyl-3-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 166619036
N-({(1R,2S,8R,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl}methyl)acetamide
CID 168463171
(1R,2S,8R,9S)-N,N-dimethyl-6-oxo-11-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide
CID 171388077
(1S,2S,8R,9R)-N,N-dimethyl-6-oxo-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992050

Frequently Asked Questions

What is the IUPAC name of (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 (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 165425739) is (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 (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 (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.
What is the InChIKey of (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 TUFBRTRQDKPLFL-YHELAOLJSA-N. The full InChI is InChI=1S/C24H32N4O2/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/h5,7,10,12,17-18,20-21H,3-4,6,8-9,11,13-15H2,1-2H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of (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?
(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 408.55 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 165425739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).