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

C28H40N6O3 — CID 163335109

IUPAC(1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-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)c4cn5cccnc5n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C28H40N6O3/c1-18(2)22-9-8-19(3)12-26(36)34-15-20-13-21(24(34)6-4-7-25(35)30-22)16-33(14-20)27(37)23-17-32-11-5-10-29-28(32)31-23/h5,10-11,17-22,24H,4,6-9,12-16H2,1-3H3,(H,30,35)/t19-,20+,21+,22+,24+/m1/s1
InChIKeyOJYKPCOCBABJGR-BBUKYQEGSA-N
MW508.67 g/mol
LogP3.15
Rot. Bonds2

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

(1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 163335109) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID163335109
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name(1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-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)c4cn5cccnc5n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C28H40N6O3/c1-18(2)22-9-8-19(3)12-26(36)34-15-20-13-21(24(34)6-4-7-25(35)30-22)16-33(14-20)27(37)23-17-32-11-5-10-29-28(32)31-23/h5,10-11,17-22,24H,4,6-9,12-16H2,1-3H3,(H,30,35)/t19-,20+,21+,22+,24+/m1/s1
InChIKeyOJYKPCOCBABJGR-BBUKYQEGSA-N
XLogP3.15
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-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

2-Ethyl-9-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72873354
1-methyl-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]imidazole-4-carboxamide
CID 134804375
5-Methyl-N-{2-[4-(pyrimidin-2-YL)piperazine-1-carbonyl]cyclopentyl}pyrazine-2-carboxamide
CID 91912940
9-(Imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72866266
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[fluoro(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 129044029
rel-(6R,7R,8aR)-6-ethyl-2-(5-fluoro-2-pyrimidinyl)-N-[(5-methyl-2-pyrazinyl)methyl]-4-oxooctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 145929426
(5R,11aS)-3-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56863718
(1R,2S,9R)-11-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 56879037
N-[1-(1-adamantyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 75363348
(1R,2S,9S)-11-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841662
(1R,2S,9S)-11-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841758
N-(4-methylcyclohexyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 71276488

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 163335109) is (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-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)c4cn5cccnc5n4)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is OJYKPCOCBABJGR-BBUKYQEGSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-18(2)22-9-8-19(3)12-26(36)34-15-20-13-21(24(34)6-4-7-25(35)30-22)16-33(14-20)27(37)23-17-32-11-5-10-29-28(32)31-23/h5,10-11,17-22,24H,4,6-9,12-16H2,1-3H3,(H,30,35)/t19-,20+,21+,22+,24+/m1/s1.
What are the key properties of (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 508.67 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,16S)-18-(imidazo[1,2-a]pyrimidine-2-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 163335109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).