(1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C30H41N5O4 — CID 154820853

IUPAC(1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cnc5ccccn5c4=O)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C30H41N5O4/c1-19(2)24-11-10-20(3)13-28(37)35-17-21-14-22(25(35)7-6-9-27(36)32-24)18-33(16-21)29(38)23-15-31-26-8-4-5-12-34(26)30(23)39/h4-5,8,12,15,19-22,24-25H,6-7,9-11,13-14,16-18H2,1-3H3,(H,32,36)/t20-,21+,22-,24+,25+/m1/s1
InChIKeyNQJHBZUWYOJJJT-KQEUKVRNSA-N
MW535.69 g/mol
LogP3.11
Rot. Bonds2

About (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 154820853) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID154820853
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Name(1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cnc5ccccn5c4=O)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C30H41N5O4/c1-19(2)24-11-10-20(3)13-28(37)35-17-21-14-22(25(35)7-6-9-27(36)32-24)18-33(16-21)29(38)23-15-31-26-8-4-5-12-34(26)30(23)39/h4-5,8,12,15,19-22,24-25H,6-7,9-11,13-14,16-18H2,1-3H3,(H,32,36)/t20-,21+,22-,24+,25+/m1/s1
InChIKeyNQJHBZUWYOJJJT-KQEUKVRNSA-N
XLogP3.11
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Related Compounds

3-[rel-(4aR,8aS)-octahydro-1,6-naphthyridin-6(2H)-ylcarbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
CID 146043356
(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
(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
(1S,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335162
(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164689051
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide dihydrochloride
CID 168063476

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 154820853) is (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cnc5ccccn5c4=O)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is NQJHBZUWYOJJJT-KQEUKVRNSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-19(2)24-11-10-20(3)13-28(37)35-17-21-14-22(25(35)7-6-9-27(36)32-24)18-33(16-21)29(38)23-15-31-26-8-4-5-12-34(26)30(23)39/h4-5,8,12,15,19-22,24-25H,6-7,9-11,13-14,16-18H2,1-3H3,(H,32,36)/t20-,21+,22-,24+,25+/m1/s1.
What are the key properties of (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 535.69 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 154820853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).