1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C62H61Cl2N9O3 — CID 146410970

IUPAC1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2ccc(-c3c(-c4cccc(OCCN5CCC(C6Cc7ccc(-c8c(-c9cccc(CN%10CCN(C)CC%10)c9)[nH]c9nccc(Cl)c89)cc7N(C(=O)C=C)C6)C5)c4)[nH]c4nccc(Cl)c34)cc21
InChIInChI=1S/C62H61Cl2N9O3/c1-4-53(74)72-23-8-12-40-14-16-42(34-51(40)72)56-58-50(64)19-22-66-62(58)68-60(56)45-11-7-13-48(33-45)76-30-29-70-24-20-46(37-70)47-32-41-15-17-43(35-52(41)73(38-47)54(75)5-2)55-57-49(63)18-21-65-61(57)67-59(55)44-10-6-9-39(31-44)36-71-27-25-69(3)26-28-71/h4-7,9-11,13-19,21-22,31,33-35,46-47H,1-2,8,12,20,23-30,32,36-38H2,3H3,(H,65,67)(H,66,68)
InChIKeyLIYPIIXDXNOXOH-UHFFFAOYSA-N
MW1051.14 g/mol
LogP11.72
Rot. Bonds13

About 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 146410970) has the molecular formula C62H61Cl2N9O3 and a molecular weight of 1051.14 g/mol. Its IUPAC name is 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID146410970
Molecular FormulaC62H61Cl2N9O3
Molecular Weight1051.14 g/mol
Exact Mass1049.43
IUPAC Name1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2ccc(-c3c(-c4cccc(OCCN5CCC(C6Cc7ccc(-c8c(-c9cccc(CN%10CCN(C)CC%10)c9)[nH]c9nccc(Cl)c89)cc7N(C(=O)C=C)C6)C5)c4)[nH]c4nccc(Cl)c34)cc21
InChIInChI=1S/C62H61Cl2N9O3/c1-4-53(74)72-23-8-12-40-14-16-42(34-51(40)72)56-58-50(64)19-22-66-62(58)68-60(56)45-11-7-13-48(33-45)76-30-29-70-24-20-46(37-70)47-32-41-15-17-43(35-52(41)73(38-47)54(75)5-2)55-57-49(63)18-21-65-61(57)67-59(55)44-10-6-9-39(31-44)36-71-27-25-69(3)26-28-71/h4-7,9-11,13-19,21-22,31,33-35,46-47H,1-2,8,12,20,23-30,32,36-38H2,3H3,(H,65,67)(H,66,68)
InChIKeyLIYPIIXDXNOXOH-UHFFFAOYSA-N
XLogP11.72
TPSA116.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.14
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 146410970) is 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2ccc(-c3c(-c4cccc(OCCN5CCC(C6Cc7ccc(-c8c(-c9cccc(CN%10CCN(C)CC%10)c9)[nH]c9nccc(Cl)c89)cc7N(C(=O)C=C)C6)C5)c4)[nH]c4nccc(Cl)c34)cc21.
What is the InChIKey of 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is LIYPIIXDXNOXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61Cl2N9O3/c1-4-53(74)72-23-8-12-40-14-16-42(34-51(40)72)56-58-50(64)19-22-66-62(58)68-60(56)45-11-7-13-48(33-45)76-30-29-70-24-20-46(37-70)47-32-41-15-17-43(35-52(41)73(38-47)54(75)5-2)55-57-49(63)18-21-65-61(57)67-59(55)44-10-6-9-39(31-44)36-71-27-25-69(3)26-28-71/h4-7,9-11,13-19,21-22,31,33-35,46-47H,1-2,8,12,20,23-30,32,36-38H2,3H3,(H,65,67)(H,66,68).
What are the key properties of 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 1051.14 g/mol, XLogP of 11.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-chloro-2-[3-[2-[3-[7-[4-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl]pyrrolidin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146410970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).