(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one

C33H34N10O3 — CID 168762297

IUPAC(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@@H]3CCCN3C)[C@@H](CO4)C2)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C33H34N10O3/c1-21-14-22(5-7-27(21)46-25-9-11-43-29(15-25)35-20-37-43)38-32-31-26(34-19-36-32)16-28-33(39-31)41-12-13-42(24(17-41)18-45-28)30(44)8-6-23-4-3-10-40(23)2/h5-9,11,14-16,19-20,23-24H,3-4,10,12-13,17-18H2,1-2H3,(H,34,36,38)/b8-6+/t23-,24+/m0/s1
InChIKeyLVRSNCBICDZEHE-SGRYIFHISA-N
MW618.70 g/mol
LogP3.97
Rot. Bonds6

About (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one

(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one (PubChem CID 168762297) has the molecular formula C33H34N10O3 and a molecular weight of 618.70 g/mol. Its IUPAC name is (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one
PubChem CID168762297
Molecular FormulaC33H34N10O3
Molecular Weight618.70 g/mol
Exact Mass618.28
IUPAC Name(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@@H]3CCCN3C)[C@@H](CO4)C2)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C33H34N10O3/c1-21-14-22(5-7-27(21)46-25-9-11-43-29(15-25)35-20-37-43)38-32-31-26(34-19-36-32)16-28-33(39-31)41-12-13-42(24(17-41)18-45-28)30(44)8-6-23-4-3-10-40(23)2/h5-9,11,14-16,19-20,23-24H,3-4,10,12-13,17-18H2,1-2H3,(H,34,36,38)/b8-6+/t23-,24+/m0/s1
InChIKeyLVRSNCBICDZEHE-SGRYIFHISA-N
XLogP3.97
TPSA126.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one?
The IUPAC name of (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one (CID 168762297) is (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one?
The canonical SMILES for (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one is Cc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@@H]3CCCN3C)[C@@H](CO4)C2)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one?
The InChIKey is LVRSNCBICDZEHE-SGRYIFHISA-N. The full InChI is InChI=1S/C33H34N10O3/c1-21-14-22(5-7-27(21)46-25-9-11-43-29(15-25)35-20-37-43)38-32-31-26(34-19-36-32)16-28-33(39-31)41-12-13-42(24(17-41)18-45-28)30(44)8-6-23-4-3-10-40(23)2/h5-9,11,14-16,19-20,23-24H,3-4,10,12-13,17-18H2,1-2H3,(H,34,36,38)/b8-6+/t23-,24+/m0/s1.
What are the key properties of (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one?
(E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one has a molecular weight of 618.70 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S)-1-methylpyrrolidin-2-yl]-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]prop-2-en-1-one is sourced from PubChem (CID 168762297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).