2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one

C30H28N8O3 — CID 142861252

IUPAC2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one
SMILESC=C(C(=O)c1c[nH]c2c(-c3nc(-c4cccnc4)n[nH]3)ncc(OC)c12)N1CCN(C(=O)c2ccccc2)[C@H](C)C1
InChIInChI=1S/C30H28N8O3/c1-18-17-37(12-13-38(18)30(40)20-8-5-4-6-9-20)19(2)27(39)22-15-32-25-24(22)23(41-3)16-33-26(25)29-34-28(35-36-29)21-10-7-11-31-14-21/h4-11,14-16,18,32H,2,12-13,17H2,1,3H3,(H,34,35,36)/t18-/m1/s1
InChIKeyGCHUFXPMYOEOEL-GOSISDBHSA-N
MW548.61 g/mol
LogP3.96
Rot. Bonds7

About 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one

2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one (PubChem CID 142861252) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one
PubChem CID142861252
Molecular FormulaC30H28N8O3
Molecular Weight548.61 g/mol
Exact Mass548.23
IUPAC Name2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one
SMILESC=C(C(=O)c1c[nH]c2c(-c3nc(-c4cccnc4)n[nH]3)ncc(OC)c12)N1CCN(C(=O)c2ccccc2)[C@H](C)C1
InChIInChI=1S/C30H28N8O3/c1-18-17-37(12-13-38(18)30(40)20-8-5-4-6-9-20)19(2)27(39)22-15-32-25-24(22)23(41-3)16-33-26(25)29-34-28(35-36-29)21-10-7-11-31-14-21/h4-11,14-16,18,32H,2,12-13,17H2,1,3H3,(H,34,35,36)/t18-/m1/s1
InChIKeyGCHUFXPMYOEOEL-GOSISDBHSA-N
XLogP3.96
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one?
The IUPAC name of 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one (CID 142861252) is 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one?
The canonical SMILES for 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one is C=C(C(=O)c1c[nH]c2c(-c3nc(-c4cccnc4)n[nH]3)ncc(OC)c12)N1CCN(C(=O)c2ccccc2)[C@H](C)C1.
What is the InChIKey of 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one?
The InChIKey is GCHUFXPMYOEOEL-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-18-17-37(12-13-38(18)30(40)20-8-5-4-6-9-20)19(2)27(39)22-15-32-25-24(22)23(41-3)16-33-26(25)29-34-28(35-36-29)21-10-7-11-31-14-21/h4-11,14-16,18,32H,2,12-13,17H2,1,3H3,(H,34,35,36)/t18-/m1/s1.
What are the key properties of 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one?
2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one has a molecular weight of 548.61 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-1-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 142861252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).