(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

C25H27N3O3 — CID 10764437

IUPAC(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
SMILESCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(CN(C)C)c24)cc1
InChIInChI=1S/C25H27N3O3/c1-15-19(14-27(2)3)23-24(26-15)20(29)11-21-25(23)12-17(25)13-28(21)22(30)10-7-16-5-8-18(31-4)9-6-16/h5-11,17,26H,12-14H2,1-4H3/b10-7+/t17-,25+/m1/s1
InChIKeyCRXTYILZRAAGBT-XHIYKSJMSA-N
MW417.51 g/mol
LogP3.29
Rot. Bonds5

About (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

(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 (PubChem CID 10764437) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10764437
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(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
SMILESCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(CN(C)C)c24)cc1
InChIInChI=1S/C25H27N3O3/c1-15-19(14-27(2)3)23-24(26-15)20(29)11-21-25(23)12-17(25)13-28(21)22(30)10-7-16-5-8-18(31-4)9-6-16/h5-11,17,26H,12-14H2,1-4H3/b10-7+/t17-,25+/m1/s1
InChIKeyCRXTYILZRAAGBT-XHIYKSJMSA-N
XLogP3.29
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(1R,13S)-11-(5-methoxy-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 44304174
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498201
(1R,12S)-3-bromo-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 10478330
(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-[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
(1R,12S)-3-chloro-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 10715676
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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(CN(C)C)c24)cc1.
What is the InChIKey of (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?
The InChIKey is CRXTYILZRAAGBT-XHIYKSJMSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15-19(14-27(2)3)23-24(26-15)20(29)11-21-25(23)12-17(25)13-28(21)22(30)10-7-16-5-8-18(31-4)9-6-16/h5-11,17,26H,12-14H2,1-4H3/b10-7+/t17-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10764437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).