2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol

C34H51N9O3 — CID 155739546

IUPAC2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
SMILESCN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2.Cc1ncc(C2CCC(N3CCN(CC(=O)O)CC3)CC2)cn1
InChIInChI=1S/C17H25N5O.C17H26N4O2/c1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23;1-13-18-10-15(11-19-13)14-2-4-16(5-3-14)21-8-6-20(7-9-21)12-17(22)23/h2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3;10-11,14,16H,2-9,12H2,1H3,(H,22,23)/b14-8-;
InChIKeyGHNYBRQSMDKWDV-ZXDBEMHSSA-N
MW633.84 g/mol
LogP2.07
Rot. Bonds7

About 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol

2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol (PubChem CID 155739546) has the molecular formula C34H51N9O3 and a molecular weight of 633.84 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
PubChem CID155739546
Molecular FormulaC34H51N9O3
Molecular Weight633.84 g/mol
Exact Mass633.41
IUPAC Name2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
SMILESCN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2.Cc1ncc(C2CCC(N3CCN(CC(=O)O)CC3)CC2)cn1
InChIInChI=1S/C17H25N5O.C17H26N4O2/c1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23;1-13-18-10-15(11-19-13)14-2-4-16(5-3-14)21-8-6-20(7-9-21)12-17(22)23/h2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3;10-11,14,16H,2-9,12H2,1H3,(H,22,23)/b14-8-;
InChIKeyGHNYBRQSMDKWDV-ZXDBEMHSSA-N
XLogP2.07
TPSA174.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
The IUPAC name of 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol (CID 155739546) is 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol is CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2.Cc1ncc(C2CCC(N3CCN(CC(=O)O)CC3)CC2)cn1.
What is the InChIKey of 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
The InChIKey is GHNYBRQSMDKWDV-ZXDBEMHSSA-N. The full InChI is InChI=1S/C17H25N5O.C17H26N4O2/c1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23;1-13-18-10-15(11-19-13)14-2-4-16(5-3-14)21-8-6-20(7-9-21)12-17(22)23/h2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3;10-11,14,16H,2-9,12H2,1H3,(H,22,23)/b14-8-;.
What are the key properties of 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?
2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol has a molecular weight of 633.84 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpyrimidin-5-yl)cyclohexyl]piperazin-1-yl]acetic acid;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 155739546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).