N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide

C23H29N5O — CID 144566475

IUPACN-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide
SMILESC/C=C/[C@H](C)Nc1nc2c(-c3cc(C)c(CCN(C)C=O)[nH]3)cccc2nc1C
InChIInChI=1S/C23H29N5O/c1-6-8-16(3)24-23-17(4)25-20-10-7-9-18(22(20)27-23)21-13-15(2)19(26-21)11-12-28(5)14-29/h6-10,13-14,16,26H,11-12H2,1-5H3,(H,24,27)/b8-6+/t16-/m0/s1
InChIKeyROIMXVZXVHHBQL-BVBGJJFLSA-N
MW391.52 g/mol
LogP4.25
Rot. Bonds8

About N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide

N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide (PubChem CID 144566475) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide.

Molecular Properties

Compound NameN-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide
PubChem CID144566475
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC NameN-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide
SMILESC/C=C/[C@H](C)Nc1nc2c(-c3cc(C)c(CCN(C)C=O)[nH]3)cccc2nc1C
InChIInChI=1S/C23H29N5O/c1-6-8-16(3)24-23-17(4)25-20-10-7-9-18(22(20)27-23)21-13-15(2)19(26-21)11-12-28(5)14-29/h6-10,13-14,16,26H,11-12H2,1-5H3,(H,24,27)/b8-6+/t16-/m0/s1
InChIKeyROIMXVZXVHHBQL-BVBGJJFLSA-N
XLogP4.25
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide?
The IUPAC name of N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide (CID 144566475) is N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide.
What is the SMILES notation for N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide?
The canonical SMILES for N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide is C/C=C/[C@H](C)Nc1nc2c(-c3cc(C)c(CCN(C)C=O)[nH]3)cccc2nc1C.
What is the InChIKey of N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide?
The InChIKey is ROIMXVZXVHHBQL-BVBGJJFLSA-N. The full InChI is InChI=1S/C23H29N5O/c1-6-8-16(3)24-23-17(4)25-20-10-7-9-18(22(20)27-23)21-13-15(2)19(26-21)11-12-28(5)14-29/h6-10,13-14,16,26H,11-12H2,1-5H3,(H,24,27)/b8-6+/t16-/m0/s1.
What are the key properties of N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide?
N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide has a molecular weight of 391.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[3-methyl-5-[2-methyl-3-[[(E,2S)-pent-3-en-2-yl]amino]quinoxalin-5-yl]-1H-pyrrol-2-yl]ethyl]formamide is sourced from PubChem (CID 144566475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).