(3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one

C38H43N7O2 — CID 171068978

IUPAC(3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one
SMILESC=C/C(OC)=C(\C(C)=O)N1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C(/C=C\CC)=C/C)nc43)cc2)CC12CC2
InChIInChI=1S/C38H43N7O2/c1-6-9-11-28(7-2)31-17-18-32-37(41-31)45(36(42-32)30-12-10-21-40-35(30)39)29-15-13-27(14-16-29)24-43-22-23-44(38(25-43)19-20-38)34(26(4)46)33(8-3)47-5/h7-18,21H,3,6,19-20,22-25H2,1-2,4-5H3,(H2,39,40)/b11-9-,28-7+,34-33-
InChIKeyLXCYJSSKXXFPIH-HOKFNSMYSA-N
MW629.81 g/mol
LogP6.72
Rot. Bonds11

About (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one

(3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one (PubChem CID 171068978) has the molecular formula C38H43N7O2 and a molecular weight of 629.81 g/mol. Its IUPAC name is (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one
PubChem CID171068978
Molecular FormulaC38H43N7O2
Molecular Weight629.81 g/mol
Exact Mass629.35
IUPAC Name(3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one
SMILESC=C/C(OC)=C(\C(C)=O)N1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C(/C=C\CC)=C/C)nc43)cc2)CC12CC2
InChIInChI=1S/C38H43N7O2/c1-6-9-11-28(7-2)31-17-18-32-37(41-31)45(36(42-32)30-12-10-21-40-35(30)39)29-15-13-27(14-16-29)24-43-22-23-44(38(25-43)19-20-38)34(26(4)46)33(8-3)47-5/h7-18,21H,3,6,19-20,22-25H2,1-2,4-5H3,(H2,39,40)/b11-9-,28-7+,34-33-
InChIKeyLXCYJSSKXXFPIH-HOKFNSMYSA-N
XLogP6.72
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one with MolForge

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Related Compounds

3-[3-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171494459
3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane
CID 171496227
4-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-amine;ethane
CID 171494943
3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171563372
3-[3-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171103025
3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171625713
3-[3-[4-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane
CID 171103197
4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde
CID 171103385
3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171103320
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 171563459
3-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonitrile
CID 171625697
4-[6-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile
CID 171495954

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one?
The IUPAC name of (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one (CID 171068978) is (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one is C=C/C(OC)=C(\C(C)=O)N1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C(/C=C\CC)=C/C)nc43)cc2)CC12CC2.
What is the InChIKey of (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one?
The InChIKey is LXCYJSSKXXFPIH-HOKFNSMYSA-N. The full InChI is InChI=1S/C38H43N7O2/c1-6-9-11-28(7-2)31-17-18-32-37(41-31)45(36(42-32)30-12-10-21-40-35(30)39)29-15-13-27(14-16-29)24-43-22-23-44(38(25-43)19-20-38)34(26(4)46)33(8-3)47-5/h7-18,21H,3,6,19-20,22-25H2,1-2,4-5H3,(H2,39,40)/b11-9-,28-7+,34-33-.
What are the key properties of (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one?
(3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one has a molecular weight of 629.81 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]-4-methoxyhexa-3,5-dien-2-one is sourced from PubChem (CID 171068978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).