1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride

C54H90ClN9O9S2 — CID 160891752

IUPAC1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2cc(CO)nc(CO)c2)CC1.CSSC(C)(C)CCC(=O)N1CCN(CCCc2cc(CO)nc(CO)c2)CC1.Cl.OCc1cc(CCCN2CCNCC2)cc(CO)n1
InChIInChI=1S/C21H35N3O3S2.C19H31N3O4.C14H23N3O2.ClH/c1-21(2,29-28-3)7-6-20(27)24-11-9-23(10-12-24)8-4-5-17-13-18(15-25)22-19(14-17)16-26;1-19(2,3)26-18(25)22-9-7-21(8-10-22)6-4-5-15-11-16(13-23)20-17(12-15)14-24;18-10-13-8-12(9-14(11-19)16-13)2-1-5-17-6-3-15-4-7-17;/h13-14,25-26H,4-12,15-16H2,1-3H3;11-12,23-24H,4-10,13-14H2,1-3H3;8-9,15,18-19H,1-7,10-11H2;1H
InChIKeyLCCLOCNSZZBQCH-UHFFFAOYSA-N
MW1108.95 g/mol
LogP4.59
Rot. Bonds23

About 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride

1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride (PubChem CID 160891752) has the molecular formula C54H90ClN9O9S2 and a molecular weight of 1108.95 g/mol. Its IUPAC name is 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride
PubChem CID160891752
Molecular FormulaC54H90ClN9O9S2
Molecular Weight1108.95 g/mol
Exact Mass1107.60
IUPAC Name1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2cc(CO)nc(CO)c2)CC1.CSSC(C)(C)CCC(=O)N1CCN(CCCc2cc(CO)nc(CO)c2)CC1.Cl.OCc1cc(CCCN2CCNCC2)cc(CO)n1
InChIInChI=1S/C21H35N3O3S2.C19H31N3O4.C14H23N3O2.ClH/c1-21(2,29-28-3)7-6-20(27)24-11-9-23(10-12-24)8-4-5-17-13-18(15-25)22-19(14-17)16-26;1-19(2,3)26-18(25)22-9-7-21(8-10-22)6-4-5-15-11-16(13-23)20-17(12-15)14-24;18-10-13-8-12(9-14(11-19)16-13)2-1-5-17-6-3-15-4-7-17;/h13-14,25-26H,4-12,15-16H2,1-3H3;11-12,23-24H,4-10,13-14H2,1-3H3;8-9,15,18-19H,1-7,10-11H2;1H
InChIKeyLCCLOCNSZZBQCH-UHFFFAOYSA-N
XLogP4.59
TPSA231.65 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.95
LogP ≤ 54.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride?
The IUPAC name of 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride (CID 160891752) is 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride.
What is the SMILES notation for 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride?
The canonical SMILES for 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride is CC(C)(C)OC(=O)N1CCN(CCCc2cc(CO)nc(CO)c2)CC1.CSSC(C)(C)CCC(=O)N1CCN(CCCc2cc(CO)nc(CO)c2)CC1.Cl.OCc1cc(CCCN2CCNCC2)cc(CO)n1.
What is the InChIKey of 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride?
The InChIKey is LCCLOCNSZZBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S2.C19H31N3O4.C14H23N3O2.ClH/c1-21(2,29-28-3)7-6-20(27)24-11-9-23(10-12-24)8-4-5-17-13-18(15-25)22-19(14-17)16-26;1-19(2,3)26-18(25)22-9-7-21(8-10-22)6-4-5-15-11-16(13-23)20-17(12-15)14-24;18-10-13-8-12(9-14(11-19)16-13)2-1-5-17-6-3-15-4-7-17;/h13-14,25-26H,4-12,15-16H2,1-3H3;11-12,23-24H,4-10,13-14H2,1-3H3;8-9,15,18-19H,1-7,10-11H2;1H.
What are the key properties of 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride?
1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride has a molecular weight of 1108.95 g/mol, XLogP of 4.59, 23 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 160891752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).