(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

C23H29N5O3 — CID 171992050

IUPAC(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
SMILESCN(C)C(=O)[C@H]1[C@@H]2C[C@@H](CN(Cc3cc(=O)n4ccccc4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H29N5O3/c1-25(2)23(31)22-16-10-15(18-6-5-8-20(29)28(18)22)12-26(13-16)14-17-11-21(30)27-9-4-3-7-19(27)24-17/h3-4,7,9,11,15-16,18,22H,5-6,8,10,12-14H2,1-2H3/t15-,16+,18-,22+/m0/s1
InChIKeyCZCXMABKZZJOKD-QCMGHPBJSA-N
MW423.52 g/mol
LogP0.98
Rot. Bonds3

About (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

(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 (PubChem CID 171992050) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171992050
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(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
SMILESCN(C)C(=O)[C@H]1[C@@H]2C[C@@H](CN(Cc3cc(=O)n4ccccc4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H29N5O3/c1-25(2)23(31)22-16-10-15(18-6-5-8-20(29)28(18)22)12-26(13-16)14-17-11-21(30)27-9-4-3-7-19(27)24-17/h3-4,7,9,11,15-16,18,22H,5-6,8,10,12-14H2,1-2H3/t15-,16+,18-,22+/m0/s1
InChIKeyCZCXMABKZZJOKD-QCMGHPBJSA-N
XLogP0.98
TPSA78.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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
2-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 70734724
(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
(1R,2S,8S,9S)-11-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one formate
CID 165425739
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
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-[(6-hydroxy-4-pyrimidinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide dihydrochloride
CID 168471814
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412519

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(=O)[C@H]1[C@@H]2C[C@@H](CN(Cc3cc(=O)n4ccccc4n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (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?
The InChIKey is CZCXMABKZZJOKD-QCMGHPBJSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-25(2)23(31)22-16-10-15(18-6-5-8-20(29)28(18)22)12-26(13-16)14-17-11-21(30)27-9-4-3-7-19(27)24-17/h3-4,7,9,11,15-16,18,22H,5-6,8,10,12-14H2,1-2H3/t15-,16+,18-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.52 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171992050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).