(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

C28H30N6O4 — CID 154570677

IUPAC(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cnc(-c2cccnc2)nc1C
InChIInChI=1S/C28H30N6O4/c1-17-5-6-19-12-24(17)38-11-10-30-25(35)13-21-7-8-22(15-32-27(19)36)34(21)28(37)23-16-31-26(33-18(23)2)20-4-3-9-29-14-20/h3-6,9,12,14,16,21-22H,7-8,10-11,13,15H2,1-2H3,(H,30,35)(H,32,36)/t21-,22+/m0/s1
InChIKeyUJRHLAHWEWAPJX-FCHUYYIVSA-N
MW514.59 g/mol
LogP2.46
Rot. Bonds2

About (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (PubChem CID 154570677) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.

Molecular Properties

Compound Name(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
PubChem CID154570677
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cnc(-c2cccnc2)nc1C
InChIInChI=1S/C28H30N6O4/c1-17-5-6-19-12-24(17)38-11-10-30-25(35)13-21-7-8-22(15-32-27(19)36)34(21)28(37)23-16-31-26(33-18(23)2)20-4-3-9-29-14-20/h3-6,9,12,14,16,21-22H,7-8,10-11,13,15H2,1-2H3,(H,30,35)(H,32,36)/t21-,22+/m0/s1
InChIKeyUJRHLAHWEWAPJX-FCHUYYIVSA-N
XLogP2.46
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione with MolForge

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Related Compounds

(5R,8S)-16-methyl-20-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563887
(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566121
(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566040
(5R,8S)-16-methyl-20-(pyridin-4-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563331
[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97193736
(1S,5R)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155497797
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 70788637
(3-aminoazepan-1-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 70767205
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 91771542
(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 156604128
2-[(3S)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)morpholin-3-yl]acetic acid
CID 95889304
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The IUPAC name of (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (CID 154570677) is (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.
What is the SMILES notation for (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The canonical SMILES for (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cnc(-c2cccnc2)nc1C.
What is the InChIKey of (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The InChIKey is UJRHLAHWEWAPJX-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-17-5-6-19-12-24(17)38-11-10-30-25(35)13-21-7-8-22(15-32-27(19)36)34(21)28(37)23-16-31-26(33-18(23)2)20-4-3-9-29-14-20/h3-6,9,12,14,16,21-22H,7-8,10-11,13,15H2,1-2H3,(H,30,35)(H,32,36)/t21-,22+/m0/s1.
What are the key properties of (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione has a molecular weight of 514.59 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is sourced from PubChem (CID 154570677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).