[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid

C25H33N7O4 — CID 172819120

IUPAC[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(N3CCN(C)CC3)nc2)cnc1NC(=O)O
InChIInChI=1S/C25H33N7O4/c1-16-4-6-20(18-5-7-21(26-13-18)31-10-8-30(3)9-11-31)32(15-16)24(34)23(33)28-19-12-17(2)22(27-14-19)29-25(35)36/h5,7,12-14,16,20H,4,6,8-11,15H2,1-3H3,(H,27,29)(H,28,33)(H,35,36)
InChIKeyTZEOXFXNQLECPT-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.57
Rot. Bonds4

About [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid

[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid (PubChem CID 172819120) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid
PubChem CID172819120
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid
SMILESCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(N3CCN(C)CC3)nc2)cnc1NC(=O)O
InChIInChI=1S/C25H33N7O4/c1-16-4-6-20(18-5-7-21(26-13-18)31-10-8-30(3)9-11-31)32(15-16)24(34)23(33)28-19-12-17(2)22(27-14-19)29-25(35)36/h5,7,12-14,16,20H,4,6,8-11,15H2,1-3H3,(H,27,29)(H,28,33)(H,35,36)
InChIKeyTZEOXFXNQLECPT-UHFFFAOYSA-N
XLogP2.57
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid?
The IUPAC name of [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid (CID 172819120) is [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid?
The canonical SMILES for [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid is Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(N3CCN(C)CC3)nc2)cnc1NC(=O)O.
What is the InChIKey of [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid?
The InChIKey is TZEOXFXNQLECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-16-4-6-20(18-5-7-21(26-13-18)31-10-8-30(3)9-11-31)32(15-16)24(34)23(33)28-19-12-17(2)22(27-14-19)29-25(35)36/h5,7,12-14,16,20H,4,6,8-11,15H2,1-3H3,(H,27,29)(H,28,33)(H,35,36).
What are the key properties of [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid?
[3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid has a molecular weight of 495.58 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[[2-[5-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 172819120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).