[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate

C35H56N6O5 — CID 162836609

IUPAC[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
SMILESCC(=O)OC(CCc1ccc(O)c(OC2CCNCC2)c1)CC(O)C1CCC2CN3CC4CC(CN(CN=C(N)NCC2C1)C4)C3
InChIInChI=1S/C35H56N6O5/c1-23(42)45-31(6-2-24-3-7-32(43)34(13-24)46-30-8-10-37-11-9-30)15-33(44)27-4-5-28-21-40-17-25-12-26(18-40)20-41(19-25)22-39-35(36)38-16-29(28)14-27/h3,7,13,25-31,33,37,43-44H,2,4-6,8-12,14-22H2,1H3,(H3,36,38,39)
InChIKeyWBWJKOQRZCMFCV-UHFFFAOYSA-N
MW640.87 g/mol
LogP2.30
Rot. Bonds9

About [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate

[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate (PubChem CID 162836609) has the molecular formula C35H56N6O5 and a molecular weight of 640.87 g/mol. Its IUPAC name is [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate.

Molecular Properties

Compound Name[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
PubChem CID162836609
Molecular FormulaC35H56N6O5
Molecular Weight640.87 g/mol
Exact Mass640.43
IUPAC Name[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
SMILESCC(=O)OC(CCc1ccc(O)c(OC2CCNCC2)c1)CC(O)C1CCC2CN3CC4CC(CN(CN=C(N)NCC2C1)C4)C3
InChIInChI=1S/C35H56N6O5/c1-23(42)45-31(6-2-24-3-7-32(43)34(13-24)46-30-8-10-37-11-9-30)15-33(44)27-4-5-28-21-40-17-25-12-26(18-40)20-41(19-25)22-39-35(36)38-16-29(28)14-27/h3,7,13,25-31,33,37,43-44H,2,4-6,8-12,14-22H2,1H3,(H3,36,38,39)
InChIKeyWBWJKOQRZCMFCV-UHFFFAOYSA-N
XLogP2.30
TPSA144.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate with MolForge

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Related Compounds

[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate
CID 163102724
[(1R,3R)-1-[(2S,4aR,8S,8aS)-8-[(N'-methylcarbamimidoyl)amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
CID 163045088
[(1R,3R)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)-1-[(1R,3R,4R)-4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]cyclohexyl]pentan-3-yl] acetate
CID 162825867
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 162794864
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate
CID 162793654

Frequently Asked Questions

What is the IUPAC name of [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate?
The IUPAC name of [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate (CID 162836609) is [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate.
What is the SMILES notation for [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate?
The canonical SMILES for [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate is CC(=O)OC(CCc1ccc(O)c(OC2CCNCC2)c1)CC(O)C1CCC2CN3CC4CC(CN(CN=C(N)NCC2C1)C4)C3.
What is the InChIKey of [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate?
The InChIKey is WBWJKOQRZCMFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N6O5/c1-23(42)45-31(6-2-24-3-7-32(43)34(13-24)46-30-8-10-37-11-9-30)15-33(44)27-4-5-28-21-40-17-25-12-26(18-40)20-41(19-25)22-39-35(36)38-16-29(28)14-27/h3,7,13,25-31,33,37,43-44H,2,4-6,8-12,14-22H2,1H3,(H3,36,38,39).
What are the key properties of [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate?
[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate has a molecular weight of 640.87 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate is sourced from PubChem (CID 162836609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).