(E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one

C32H34N10O3 — CID 168762303

IUPAC(E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@@H](C)N(C)C)[C@@H](CO4)C2)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C32H34N10O3/c1-20-13-22(6-7-26(20)45-24-9-10-42-28(14-24)34-19-36-42)37-31-30-25(33-18-35-31)15-27-32(38-30)40-11-12-41(23(16-40)17-44-27)29(43)8-5-21(2)39(3)4/h5-10,13-15,18-19,21,23H,11-12,16-17H2,1-4H3,(H,33,35,37)/b8-5+/t21-,23-/m1/s1
InChIKeyGIAVYHSSXUMWDG-QFWWGHIWSA-N
MW606.69 g/mol
LogP3.83
Rot. Bonds7

About (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one

(E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one (PubChem CID 168762303) has the molecular formula C32H34N10O3 and a molecular weight of 606.69 g/mol. Its IUPAC name is (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
PubChem CID168762303
Molecular FormulaC32H34N10O3
Molecular Weight606.69 g/mol
Exact Mass606.28
IUPAC Name(E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@@H](C)N(C)C)[C@@H](CO4)C2)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C32H34N10O3/c1-20-13-22(6-7-26(20)45-24-9-10-42-28(14-24)34-19-36-42)37-31-30-25(33-18-35-31)15-27-32(38-30)40-11-12-41(23(16-40)17-44-27)29(43)8-5-21(2)39(3)4/h5-10,13-15,18-19,21,23H,11-12,16-17H2,1-4H3,(H,33,35,37)/b8-5+/t21-,23-/m1/s1
InChIKeyGIAVYHSSXUMWDG-QFWWGHIWSA-N
XLogP3.83
TPSA126.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
The IUPAC name of (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one (CID 168762303) is (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one.
What is the SMILES notation for (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
The canonical SMILES for (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one is Cc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@@H](C)N(C)C)[C@@H](CO4)C2)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
The InChIKey is GIAVYHSSXUMWDG-QFWWGHIWSA-N. The full InChI is InChI=1S/C32H34N10O3/c1-20-13-22(6-7-26(20)45-24-9-10-42-28(14-24)34-19-36-42)37-31-30-25(33-18-35-31)15-27-32(38-30)40-11-12-41(23(16-40)17-44-27)29(43)8-5-21(2)39(3)4/h5-10,13-15,18-19,21,23H,11-12,16-17H2,1-4H3,(H,33,35,37)/b8-5+/t21-,23-/m1/s1.
What are the key properties of (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
(E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one has a molecular weight of 606.69 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-(dimethylamino)-1-[(14R)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one is sourced from PubChem (CID 168762303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).