methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C31H28N2O6 — CID 10625892

IUPACmethyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OCc4ccc(OC)cc4)cc1)C3=CC2=O
InChIInChI=1S/C31H28N2O6/c1-18-27(30(36)38-3)28-29(32-18)24(34)14-25-31(28)15-21(31)16-33(25)26(35)13-8-19-4-11-23(12-5-19)39-17-20-6-9-22(37-2)10-7-20/h4-14,21,32H,15-17H2,1-3H3/b13-8+/t21-,31+/m1/s1
InChIKeyULNMUUFKDZWJLQ-ZUWBFCRCSA-N
MW524.57 g/mol
LogP4.59
Rot. Bonds7

About methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 10625892) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID10625892
Molecular FormulaC31H28N2O6
Molecular Weight524.57 g/mol
Exact Mass524.19
IUPAC Namemethyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OCc4ccc(OC)cc4)cc1)C3=CC2=O
InChIInChI=1S/C31H28N2O6/c1-18-27(30(36)38-3)28-29(32-18)24(34)14-25-31(28)15-21(31)16-33(25)26(35)13-8-19-4-11-23(12-5-19)39-17-20-6-9-22(37-2)10-7-20/h4-14,21,32H,15-17H2,1-3H3/b13-8+/t21-,31+/m1/s1
InChIKeyULNMUUFKDZWJLQ-ZUWBFCRCSA-N
XLogP4.59
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate with MolForge

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Related Compounds

methyl (1R,12S)-10-[(E)-3-[3-(3-azidopropoxy)-4-methoxyphenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10506063
methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10505666
(1R,12S)-3-iodo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10552936
(1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3,4-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10595573
methyl (1R,12S)-10-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10598161
methyl (1R,12S)-10-[(E)-3-[4-methoxy-3-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10720353
(1R,12S)-3-acetyl-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10739865
methyl (1R,12S)-10-[(E)-3-[3-(dimethylamino)-4-methoxyphenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10742676
(1R,12S)-3-[(dimethylamino)methyl]-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10764437
(1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10784746
methyl (1R,12S)-10-[(E)-3-(6-methoxypyridazin-3-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10812066
methyl (1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 11796272

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The IUPAC name of methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 10625892) is methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.
What is the SMILES notation for methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The canonical SMILES for methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OCc4ccc(OC)cc4)cc1)C3=CC2=O.
What is the InChIKey of methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is ULNMUUFKDZWJLQ-ZUWBFCRCSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-18-27(30(36)38-3)28-29(32-18)24(34)14-25-31(28)15-21(31)16-33(25)26(35)13-8-19-4-11-23(12-5-19)39-17-20-6-9-22(37-2)10-7-20/h4-14,21,32H,15-17H2,1-3H3/b13-8+/t21-,31+/m1/s1.
What are the key properties of methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 10625892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).