ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate

C33H41F6N7O7 — CID 143115759

IUPACethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate
SMILESCCOC(=O)N1C2=CC=C(OC)N(C)C2CC[C@H]1CC.O=NCCC(O)COC(=O)Nc1cnc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C18H17F6N5O4.C15H24N2O3/c19-17(20,21)11-3-10(4-12(5-11)18(22,23)24)6-25-15-26-7-13(8-27-15)29-16(31)33-9-14(30)1-2-28-32;1-5-11-7-8-12-13(17(11)15(18)20-6-2)9-10-14(19-4)16(12)3/h3-5,7-8,14,30H,1-2,6,9H2,(H,29,31)(H,25,26,27);9-12H,5-8H2,1-4H3/t;11-,12?/m.1/s1
InChIKeyDMAIIMHSUUEYMK-XEVVMFMOSA-N
MW761.72 g/mol
LogP6.90
Rot. Bonds12

About ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate

ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate (PubChem CID 143115759) has the molecular formula C33H41F6N7O7 and a molecular weight of 761.72 g/mol. Its IUPAC name is ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nameethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate
PubChem CID143115759
Molecular FormulaC33H41F6N7O7
Molecular Weight761.72 g/mol
Exact Mass761.30
IUPAC Nameethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate
SMILESCCOC(=O)N1C2=CC=C(OC)N(C)C2CC[C@H]1CC.O=NCCC(O)COC(=O)Nc1cnc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C18H17F6N5O4.C15H24N2O3/c19-17(20,21)11-3-10(4-12(5-11)18(22,23)24)6-25-15-26-7-13(8-27-15)29-16(31)33-9-14(30)1-2-28-32;1-5-11-7-8-12-13(17(11)15(18)20-6-2)9-10-14(19-4)16(12)3/h3-5,7-8,14,30H,1-2,6,9H2,(H,29,31)(H,25,26,27);9-12H,5-8H2,1-4H3/t;11-,12?/m.1/s1
InChIKeyDMAIIMHSUUEYMK-XEVVMFMOSA-N
XLogP6.90
TPSA167.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.72
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate?
The IUPAC name of ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate (CID 143115759) is ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate.
What is the SMILES notation for ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate?
The canonical SMILES for ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate is CCOC(=O)N1C2=CC=C(OC)N(C)C2CC[C@H]1CC.O=NCCC(O)COC(=O)Nc1cnc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate?
The InChIKey is DMAIIMHSUUEYMK-XEVVMFMOSA-N. The full InChI is InChI=1S/C18H17F6N5O4.C15H24N2O3/c19-17(20,21)11-3-10(4-12(5-11)18(22,23)24)6-25-15-26-7-13(8-27-15)29-16(31)33-9-14(30)1-2-28-32;1-5-11-7-8-12-13(17(11)15(18)20-6-2)9-10-14(19-4)16(12)3/h3-5,7-8,14,30H,1-2,6,9H2,(H,29,31)(H,25,26,27);9-12H,5-8H2,1-4H3/t;11-,12?/m.1/s1.
What are the key properties of ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate?
ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate has a molecular weight of 761.72 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-ethyl-6-methoxy-5-methyl-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate;(2-hydroxy-4-nitrosobutyl) N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 143115759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).