[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone

C30H33N5O — CID 146274420

IUPAC[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CCCCC6)cc5)c4c3)cc2)CC1
InChIInChI=1S/C30H33N5O/c1-33-15-17-34(18-16-33)26-11-9-22(10-12-26)25-19-27-28(21-32-29(27)31-20-25)23-5-7-24(8-6-23)30(36)35-13-3-2-4-14-35/h5-12,19-21H,2-4,13-18H2,1H3,(H,31,32)
InChIKeyCSUOHZNJRCKETA-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.27
Rot. Bonds4

About [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone

[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 146274420) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID146274420
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CCCCC6)cc5)c4c3)cc2)CC1
InChIInChI=1S/C30H33N5O/c1-33-15-17-34(18-16-33)26-11-9-22(10-12-26)25-19-27-28(21-32-29(27)31-20-25)23-5-7-24(8-6-23)30(36)35-13-3-2-4-14-35/h5-12,19-21H,2-4,13-18H2,1H3,(H,31,32)
InChIKeyCSUOHZNJRCKETA-UHFFFAOYSA-N
XLogP5.27
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone (CID 146274420) is [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CCCCC6)cc5)c4c3)cc2)CC1.
What is the InChIKey of [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is CSUOHZNJRCKETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-33-15-17-34(18-16-33)26-11-9-22(10-12-26)25-19-27-28(21-32-29(27)31-20-25)23-5-7-24(8-6-23)30(36)35-13-3-2-4-14-35/h5-12,19-21H,2-4,13-18H2,1H3,(H,31,32).
What are the key properties of [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone?
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 479.63 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146274420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).