(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

C24H29N3O4 — CID 8888880

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCc1cccn2c(=O)cc(COC(=O)[C@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)nc12
InChIInChI=1S/C24H29N3O4/c1-14-4-3-5-27-20(28)9-19(26-21(14)27)13-31-22(29)15(2)25-23(30)24-10-16-6-17(11-24)8-18(7-16)12-24/h3-5,9,15-18H,6-8,10-13H2,1-2H3,(H,25,30)/t15-,16?,17?,18?,24?/m0/s1
InChIKeyTZZNTLSJTDMYCT-KSKOPSKJSA-N
MW423.51 g/mol
LogP2.77
Rot. Bonds5

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888880) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888880
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCc1cccn2c(=O)cc(COC(=O)[C@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)nc12
InChIInChI=1S/C24H29N3O4/c1-14-4-3-5-27-20(28)9-19(26-21(14)27)13-31-22(29)15(2)25-23(30)24-10-16-6-17(11-24)8-18(7-16)12-24/h3-5,9,15-18H,6-8,10-13H2,1-2H3,(H,25,30)/t15-,16?,17?,18?,24?/m0/s1
InChIKeyTZZNTLSJTDMYCT-KSKOPSKJSA-N
XLogP2.77
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885736
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940804
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847272
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55357739
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclopentylpropanoate
CID 55356214
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888752
2-methyl-N-[3-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]propanamide
CID 22580453
2-(2-aminoethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 115022990
(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl adamantane-1-carboxylate
CID 46339736

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888880) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is Cc1cccn2c(=O)cc(COC(=O)[C@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is TZZNTLSJTDMYCT-KSKOPSKJSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-14-4-3-5-27-20(28)9-19(26-21(14)27)13-31-22(29)15(2)25-23(30)24-10-16-6-17(11-24)8-18(7-16)12-24/h3-5,9,15-18H,6-8,10-13H2,1-2H3,(H,25,30)/t15-,16?,17?,18?,24?/m0/s1.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 423.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).