[1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone

C26H24ClN9O2 — CID 20703393

IUPAC[1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(-n4cnc(C(=O)N5CC=CC5)c4)c3cnc21
InChIInChI=1S/C26H24ClN9O2/c1-3-36-24-18(13-31-36)22-17(12-29-24)25(35-14-20(30-15-35)26(37)34-8-4-5-9-34)33-32-23(22)28-11-16-6-7-21(38-2)19(27)10-16/h4-7,10,12-15H,3,8-9,11H2,1-2H3,(H,28,32)
InChIKeyYSGHXVNFTIUUPT-UHFFFAOYSA-N
MW529.99 g/mol
LogP3.87
Rot. Bonds7

About [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone

[1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 20703393) has the molecular formula C26H24ClN9O2 and a molecular weight of 529.99 g/mol. Its IUPAC name is [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID20703393
Molecular FormulaC26H24ClN9O2
Molecular Weight529.99 g/mol
Exact Mass529.17
IUPAC Name[1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(-n4cnc(C(=O)N5CC=CC5)c4)c3cnc21
InChIInChI=1S/C26H24ClN9O2/c1-3-36-24-18(13-31-36)22-17(12-29-24)25(35-14-20(30-15-35)26(37)34-8-4-5-9-34)33-32-23(22)28-11-16-6-7-21(38-2)19(27)10-16/h4-7,10,12-15H,3,8-9,11H2,1-2H3,(H,28,32)
InChIKeyYSGHXVNFTIUUPT-UHFFFAOYSA-N
XLogP3.87
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.99
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone with MolForge

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Related Compounds

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CID 118522534
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CID 9805655
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Gdc-4379
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N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496162
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N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497692

Frequently Asked Questions

What is the IUPAC name of [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone (CID 20703393) is [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone is CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(-n4cnc(C(=O)N5CC=CC5)c4)c3cnc21.
What is the InChIKey of [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is YSGHXVNFTIUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN9O2/c1-3-36-24-18(13-31-36)22-17(12-29-24)25(35-14-20(30-15-35)26(37)34-8-4-5-9-34)33-32-23(22)28-11-16-6-7-21(38-2)19(27)10-16/h4-7,10,12-15H,3,8-9,11H2,1-2H3,(H,28,32).
What are the key properties of [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
[1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 529.99 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 20703393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).