N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C30H30ClN5O2 — CID 171795954

IUPACN-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCc1cc(-c2ccc(N(C=O)/C=C\N(C)C)c(Cl)c2)c(O)c(-c2cc(N3CCCC3)c3nccnc3c2)c1
InChIInChI=1S/C30H30ClN5O2/c1-20-14-23(21-6-7-27(25(31)16-21)36(19-37)13-12-34(2)3)30(38)24(15-20)22-17-26-29(33-9-8-32-26)28(18-22)35-10-4-5-11-35/h6-9,12-19,38H,4-5,10-11H2,1-3H3/b13-12-
InChIKeyLLSWTJMHZAOPNP-SEYXRHQNSA-N
MW528.06 g/mol
LogP6.23
Rot. Bonds7

About N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 171795954) has the molecular formula C30H30ClN5O2 and a molecular weight of 528.06 g/mol. Its IUPAC name is N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID171795954
Molecular FormulaC30H30ClN5O2
Molecular Weight528.06 g/mol
Exact Mass527.21
IUPAC NameN-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCc1cc(-c2ccc(N(C=O)/C=C\N(C)C)c(Cl)c2)c(O)c(-c2cc(N3CCCC3)c3nccnc3c2)c1
InChIInChI=1S/C30H30ClN5O2/c1-20-14-23(21-6-7-27(25(31)16-21)36(19-37)13-12-34(2)3)30(38)24(15-20)22-17-26-29(33-9-8-32-26)28(18-22)35-10-4-5-11-35/h6-9,12-19,38H,4-5,10-11H2,1-3H3/b13-12-
InChIKeyLLSWTJMHZAOPNP-SEYXRHQNSA-N
XLogP6.23
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 171795954) is N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is Cc1cc(-c2ccc(N(C=O)/C=C\N(C)C)c(Cl)c2)c(O)c(-c2cc(N3CCCC3)c3nccnc3c2)c1.
What is the InChIKey of N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is LLSWTJMHZAOPNP-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H30ClN5O2/c1-20-14-23(21-6-7-27(25(31)16-21)36(19-37)13-12-34(2)3)30(38)24(15-20)22-17-26-29(33-9-8-32-26)28(18-22)35-10-4-5-11-35/h6-9,12-19,38H,4-5,10-11H2,1-3H3/b13-12-.
What are the key properties of N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 528.06 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-hydroxy-5-methyl-3-(8-pyrrolidin-1-ylquinoxalin-6-yl)phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 171795954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).