1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol

C68H126N16O16 — CID 159155449

IUPAC1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol
SMILESOC(CNc1ccnc(-c2cc(NCC(O)COCC(COCC(O)CN3CCNCC3)(COCC(O)CN3CCNCC3)COCC(O)CN3CCCNC3)ccn2)c1)COCC(COCC(O)CN1CCNCC1)(COCC(O)CN1CCNCC1)COCC(O)CN1CCNCC1
InChIInChI=1S/C68H126N16O16/c85-57(38-93-46-67(48-95-40-59(87)32-79-18-7-69-8-19-79,49-96-41-60(88)33-80-20-9-70-10-21-80)50-97-42-61(89)34-81-22-11-71-12-23-81)30-77-55-2-5-75-65(28-55)66-29-56(3-6-76-66)78-31-58(86)39-94-47-68(51-98-43-62(90)35-82-24-13-72-14-25-82,52-99-44-63(91)36-83-26-15-73-16-27-83)53-100-45-64(92)37-84-17-1-4-74-54-84/h2-3,5-6,28-29,57-64,69-74,85-92H,1,4,7-27,30-54H2,(H,75,77)(H,76,78)
InChIKeyWLIQPPXSEGNOFA-UHFFFAOYSA-N
MW1423.85 g/mol
LogP-6.26
Rot. Bonds51

About 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol

1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol (PubChem CID 159155449) has the molecular formula C68H126N16O16 and a molecular weight of 1423.85 g/mol. Its IUPAC name is 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol
PubChem CID159155449
Molecular FormulaC68H126N16O16
Molecular Weight1423.85 g/mol
Exact Mass1422.95
IUPAC Name1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol
SMILESOC(CNc1ccnc(-c2cc(NCC(O)COCC(COCC(O)CN3CCNCC3)(COCC(O)CN3CCNCC3)COCC(O)CN3CCCNC3)ccn2)c1)COCC(COCC(O)CN1CCNCC1)(COCC(O)CN1CCNCC1)COCC(O)CN1CCNCC1
InChIInChI=1S/C68H126N16O16/c85-57(38-93-46-67(48-95-40-59(87)32-79-18-7-69-8-19-79,49-96-41-60(88)33-80-20-9-70-10-21-80)50-97-42-61(89)34-81-22-11-71-12-23-81)30-77-55-2-5-75-65(28-55)66-29-56(3-6-76-66)78-31-58(86)39-94-47-68(51-98-43-62(90)35-82-24-13-72-14-25-82,52-99-44-63(91)36-83-26-15-73-16-27-83)53-100-45-64(92)37-84-17-1-4-74-54-84/h2-3,5-6,28-29,57-64,69-74,85-92H,1,4,7-27,30-54H2,(H,75,77)(H,76,78)
InChIKeyWLIQPPXSEGNOFA-UHFFFAOYSA-N
XLogP-6.26
TPSA377.14 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.85
LogP ≤ 5-6.26
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Analyze 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 95067042
1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 19005868
(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
CID 95067055
1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol
CID 143318339
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
methyl 3-(2-hydroxy-3-imidazolidin-1-ylpropoxy)benzoate
CID 118411220
1-piperazin-1-yl-3-(3-pyridin-4-ylpropoxy)propan-2-ol
CID 65447571
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
1-(2,3-dihydro-1H-inden-5-yloxy)-3-piperazin-1-ylpropan-2-ol
CID 65449645
1-(1,4-diazepan-1-yl)-3-pyrazol-1-ylpropan-2-ol
CID 102538343
1-[(3-chlorophenyl)methoxy]-3-piperazin-1-ylpropan-2-ol
CID 65447764
1-(naphthalen-2-ylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60908807

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol?
The IUPAC name of 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol (CID 159155449) is 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol.
What is the SMILES notation for 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol?
The canonical SMILES for 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol is OC(CNc1ccnc(-c2cc(NCC(O)COCC(COCC(O)CN3CCNCC3)(COCC(O)CN3CCNCC3)COCC(O)CN3CCCNC3)ccn2)c1)COCC(COCC(O)CN1CCNCC1)(COCC(O)CN1CCNCC1)COCC(O)CN1CCNCC1.
What is the InChIKey of 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol?
The InChIKey is WLIQPPXSEGNOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H126N16O16/c85-57(38-93-46-67(48-95-40-59(87)32-79-18-7-69-8-19-79,49-96-41-60(88)33-80-20-9-70-10-21-80)50-97-42-61(89)34-81-22-11-71-12-23-81)30-77-55-2-5-75-65(28-55)66-29-56(3-6-76-66)78-31-58(86)39-94-47-68(51-98-43-62(90)35-82-24-13-72-14-25-82,52-99-44-63(91)36-83-26-15-73-16-27-83)53-100-45-64(92)37-84-17-1-4-74-54-84/h2-3,5-6,28-29,57-64,69-74,85-92H,1,4,7-27,30-54H2,(H,75,77)(H,76,78).
What are the key properties of 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol?
1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol has a molecular weight of 1423.85 g/mol, XLogP of -6.26, 51 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol is sourced from PubChem (CID 159155449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).