benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate

C28H34N6O4 — CID 10885806

IUPACbenzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
SMILESCC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C28H34N6O4/c1-27(2,3)23(35)30-22-19-14-18-15-34(26(37)38-16-17-10-8-7-9-11-17)13-12-20(18)29-21(19)31-25(32-22)33-24(36)28(4,5)6/h7-11,14H,12-13,15-16H2,1-6H3,(H2,29,30,31,32,33,35,36)
InChIKeyQKHHNCVXBHLGPM-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.69
Rot. Bonds4

About benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate

benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate (PubChem CID 10885806) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
PubChem CID10885806
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Namebenzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
SMILESCC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C28H34N6O4/c1-27(2,3)23(35)30-22-19-14-18-15-34(26(37)38-16-17-10-8-7-9-11-17)13-12-20(18)29-21(19)31-25(32-22)33-24(36)28(4,5)6/h7-11,14H,12-13,15-16H2,1-6H3,(H2,29,30,31,32,33,35,36)
InChIKeyQKHHNCVXBHLGPM-UHFFFAOYSA-N
XLogP4.69
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate
CID 155808556
benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 11996227
benzyl 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 138492194
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 2-sulfamoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 22406958
2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 171588134
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
The IUPAC name of benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate (CID 10885806) is benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate.
What is the SMILES notation for benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
The canonical SMILES for benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate is CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3.
What is the InChIKey of benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
The InChIKey is QKHHNCVXBHLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-27(2,3)23(35)30-22-19-14-18-15-34(26(37)38-16-17-10-8-7-9-11-17)13-12-20(18)29-21(19)31-25(32-22)33-24(36)28(4,5)6/h7-11,14H,12-13,15-16H2,1-6H3,(H2,29,30,31,32,33,35,36).
What are the key properties of benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate is sourced from PubChem (CID 10885806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).