7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene

C43H40ClN5 — CID 123430249

IUPAC7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene
SMILESCC(=Cn1c2c(c3c(-c4ccc(C(C)=Cn5c6c(c7cc(Cl)ccc75)CN5CCC6C5)cc4)cccc31)CN1CCC2C1)c1ccncc1
InChIInChI=1S/C43H40ClN5/c1-27(21-48-39-11-10-34(44)20-36(39)37-25-46-18-14-32(23-46)42(37)48)29-6-8-31(9-7-29)35-4-3-5-40-41(35)38-26-47-19-15-33(24-47)43(38)49(40)22-28(2)30-12-16-45-17-13-30/h3-13,16-17,20-22,32-33H,14-15,18-19,23-26H2,1-2H3
InChIKeyCQCBCENJYSLGHX-UHFFFAOYSA-N
MW662.28 g/mol
LogP9.95
Rot. Bonds5

About 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene

7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene (PubChem CID 123430249) has the molecular formula C43H40ClN5 and a molecular weight of 662.28 g/mol. Its IUPAC name is 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene
PubChem CID123430249
Molecular FormulaC43H40ClN5
Molecular Weight662.28 g/mol
Exact Mass661.30
IUPAC Name7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene
SMILESCC(=Cn1c2c(c3c(-c4ccc(C(C)=Cn5c6c(c7cc(Cl)ccc75)CN5CCC6C5)cc4)cccc31)CN1CCC2C1)c1ccncc1
InChIInChI=1S/C43H40ClN5/c1-27(21-48-39-11-10-34(44)20-36(39)37-25-46-18-14-32(23-46)42(37)48)29-6-8-31(9-7-29)35-4-3-5-40-41(35)38-26-47-19-15-33(24-47)43(38)49(40)22-28(2)30-12-16-45-17-13-30/h3-13,16-17,20-22,32-33H,14-15,18-19,23-26H2,1-2H3
InChIKeyCQCBCENJYSLGHX-UHFFFAOYSA-N
XLogP9.95
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.28
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene with MolForge

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Related Compounds

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8-chloro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
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7-chloro-3-[(E)-2-[4-[3-[(E)-2-pyridin-4-ylprop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene (CID 123430249) is 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene is CC(=Cn1c2c(c3c(-c4ccc(C(C)=Cn5c6c(c7cc(Cl)ccc75)CN5CCC6C5)cc4)cccc31)CN1CCC2C1)c1ccncc1.
What is the InChIKey of 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene?
The InChIKey is CQCBCENJYSLGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40ClN5/c1-27(21-48-39-11-10-34(44)20-36(39)37-25-46-18-14-32(23-46)42(37)48)29-6-8-31(9-7-29)35-4-3-5-40-41(35)38-26-47-19-15-33(24-47)43(38)49(40)22-28(2)30-12-16-45-17-13-30/h3-13,16-17,20-22,32-33H,14-15,18-19,23-26H2,1-2H3.
What are the key properties of 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene?
7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene has a molecular weight of 662.28 g/mol, XLogP of 9.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-[4-[3-(2-pyridin-4-ylprop-1-enyl)-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]phenyl]prop-1-enyl]-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 123430249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).