methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

C29H32F2N4O3 — CID 25222272

IUPACmethyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCOC(=O)C12CCC(NC/C=C/c3cc(F)ccc3F)CC1CCN(c1ccnc3ccc(OC)nc13)C2
InChIInChI=1S/C29H32F2N4O3/c1-37-26-8-7-24-27(34-26)25(10-14-33-24)35-15-11-20-17-22(9-12-29(20,18-35)28(36)38-2)32-13-3-4-19-16-21(30)5-6-23(19)31/h3-8,10,14,16,20,22,32H,9,11-13,15,17-18H2,1-2H3/b4-3+
InChIKeyLXYAOZLMWHWOJX-ONEGZZNKSA-N
MW522.60 g/mol
LogP4.76
Rot. Bonds7

About methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (PubChem CID 25222272) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
PubChem CID25222272
Molecular FormulaC29H32F2N4O3
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Namemethyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCOC(=O)C12CCC(NC/C=C/c3cc(F)ccc3F)CC1CCN(c1ccnc3ccc(OC)nc13)C2
InChIInChI=1S/C29H32F2N4O3/c1-37-26-8-7-24-27(34-26)25(10-14-33-24)35-15-11-20-17-22(9-12-29(20,18-35)28(36)38-2)32-13-3-4-19-16-21(30)5-6-23(19)31/h3-8,10,14,16,20,22,32H,9,11-13,15,17-18H2,1-2H3/b4-3+
InChIKeyLXYAOZLMWHWOJX-ONEGZZNKSA-N
XLogP4.76
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate with MolForge

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Related Compounds

5-[3-(2,5-difluorophenyl)prop-2-enylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-2-carboxamide
CID 69077283
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid
CID 24784659
tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 67443195
(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol
CID 67996382
(2S)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol
CID 67996261
(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995789
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid
CID 24782867
(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995599
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 67995837
(2S)-3-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995608
(2R)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995398
N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide
CID 67996459

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The IUPAC name of methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (CID 25222272) is methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The canonical SMILES for methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is COC(=O)C12CCC(NC/C=C/c3cc(F)ccc3F)CC1CCN(c1ccnc3ccc(OC)nc13)C2.
What is the InChIKey of methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The InChIKey is LXYAOZLMWHWOJX-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-37-26-8-7-24-27(34-26)25(10-14-33-24)35-15-11-20-17-22(9-12-29(20,18-35)28(36)38-2)32-13-3-4-19-16-21(30)5-6-23(19)31/h3-8,10,14,16,20,22,32H,9,11-13,15,17-18H2,1-2H3/b4-3+.
What are the key properties of methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 25222272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).