N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide

C16H18N2O4 — CID 7801310

IUPACN-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3c(C)cccc3[C@H]2OC1=O
InChIInChI=1S/C16H18N2O4/c1-3-12(19)17-11-7-10-14(22-16(11)21)9-6-4-5-8(2)13(9)18-15(10)20/h4-6,10-11,14H,3,7H2,1-2H3,(H,17,19)(H,18,20)/t10-,11+,14+/m0/s1
InChIKeyPLYNMYXRDBMNTN-MISXGVKJSA-N
MW302.33 g/mol
LogP1.45
Rot. Bonds2

About N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide

N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide (PubChem CID 7801310) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide
PubChem CID7801310
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3c(C)cccc3[C@H]2OC1=O
InChIInChI=1S/C16H18N2O4/c1-3-12(19)17-11-7-10-14(22-16(11)21)9-6-4-5-8(2)13(9)18-15(10)20/h4-6,10-11,14H,3,7H2,1-2H3,(H,17,19)(H,18,20)/t10-,11+,14+/m0/s1
InChIKeyPLYNMYXRDBMNTN-MISXGVKJSA-N
XLogP1.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide?
The IUPAC name of N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide (CID 7801310) is N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide.
What is the SMILES notation for N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide?
The canonical SMILES for N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide is CCC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3c(C)cccc3[C@H]2OC1=O.
What is the InChIKey of N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide?
The InChIKey is PLYNMYXRDBMNTN-MISXGVKJSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-12(19)17-11-7-10-14(22-16(11)21)9-6-4-5-8(2)13(9)18-15(10)20/h4-6,10-11,14H,3,7H2,1-2H3,(H,17,19)(H,18,20)/t10-,11+,14+/m0/s1.
What are the key properties of N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide?
N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide has a molecular weight of 302.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4aS,10bS)-7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl]propanamide is sourced from PubChem (CID 7801310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).