3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride

C26H42ClN9O2 — CID 163221732

IUPAC3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride
SMILESCl.Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(CC5CCNCC5)CC4)CC3)c2)nc1C(=O)O
InChIInChI=1S/C26H41N9O2.ClH/c27-25-24(26(36)37)31-23(17-29-25)21-16-30-35(19-21)22-4-10-32(11-5-22)8-1-9-33-12-14-34(15-13-33)18-20-2-6-28-7-3-20;/h16-17,19-20,22,28H,1-15,18H2,(H2,27,29)(H,36,37);1H
InChIKeyBRBBFUHTCXVUTM-UHFFFAOYSA-N
MW548.14 g/mol
LogP1.69
Rot. Bonds9

About 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride

3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride (PubChem CID 163221732) has the molecular formula C26H42ClN9O2 and a molecular weight of 548.14 g/mol. Its IUPAC name is 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride
PubChem CID163221732
Molecular FormulaC26H42ClN9O2
Molecular Weight548.14 g/mol
Exact Mass547.31
IUPAC Name3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride
SMILESCl.Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(CC5CCNCC5)CC4)CC3)c2)nc1C(=O)O
InChIInChI=1S/C26H41N9O2.ClH/c27-25-24(26(36)37)31-23(17-29-25)21-16-30-35(19-21)22-4-10-32(11-5-22)8-1-9-33-12-14-34(15-13-33)18-20-2-6-28-7-3-20;/h16-17,19-20,22,28H,1-15,18H2,(H2,27,29)(H,36,37);1H
InChIKeyBRBBFUHTCXVUTM-UHFFFAOYSA-N
XLogP1.69
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.14
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride (CID 163221732) is 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride is Cl.Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(CC5CCNCC5)CC4)CC3)c2)nc1C(=O)O.
What is the InChIKey of 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride?
The InChIKey is BRBBFUHTCXVUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N9O2.ClH/c27-25-24(26(36)37)31-23(17-29-25)21-16-30-35(19-21)22-4-10-32(11-5-22)8-1-9-33-12-14-34(15-13-33)18-20-2-6-28-7-3-20;/h16-17,19-20,22,28H,1-15,18H2,(H2,27,29)(H,36,37);1H.
What are the key properties of 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride?
3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride has a molecular weight of 548.14 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[1-[1-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 163221732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).