1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

C18H27N5O4 — CID 70755359

IUPAC1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C18H27N5O4/c1-12-9-22(18(27)20-17(12)26)11-16(25)21-7-5-14-13(10-21)3-4-15(24)23(14)8-6-19-2/h9,13-14,19H,3-8,10-11H2,1-2H3,(H,20,26,27)/t13-,14+/m0/s1
InChIKeyQMSSQIVSKKGDQI-UONOGXRCSA-N
MW377.45 g/mol
LogP-1.10
Rot. Bonds5

About 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 70755359) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
PubChem CID70755359
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C18H27N5O4/c1-12-9-22(18(27)20-17(12)26)11-16(25)21-7-5-14-13(10-21)3-4-15(24)23(14)8-6-19-2/h9,13-14,19H,3-8,10-11H2,1-2H3,(H,20,26,27)/t13-,14+/m0/s1
InChIKeyQMSSQIVSKKGDQI-UONOGXRCSA-N
XLogP-1.10
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (CID 70755359) is 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is CNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC[C@H]21.
What is the InChIKey of 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QMSSQIVSKKGDQI-UONOGXRCSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-12-9-22(18(27)20-17(12)26)11-16(25)21-7-5-14-13(10-21)3-4-15(24)23(14)8-6-19-2/h9,13-14,19H,3-8,10-11H2,1-2H3,(H,20,26,27)/t13-,14+/m0/s1.
What are the key properties of 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 377.45 g/mol, XLogP of -1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70755359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).