4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C26H30N6O2 — CID 11487958

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESC[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIInChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m1/s1
InChIKeyCAQRLZFEWBTCCO-GOSISDBHSA-N
MW458.57 g/mol
LogP3.06
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 11487958) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID11487958
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESC[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIInChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m1/s1
InChIKeyCAQRLZFEWBTCCO-GOSISDBHSA-N
XLogP3.06
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 11487958) is 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is C[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is CAQRLZFEWBTCCO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m1/s1.
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 11487958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).