(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one

C32H41N5O7 — CID 59176047

IUPAC(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
SMILESC[C@H]1C(=O)CCCCOc2cc3c(ncnc3cc2OC[C@@H](O)CN2CCC(O)CC2)Nc2c(ccc3c2OCO3)CN1C
InChIInChI=1S/C32H41N5O7/c1-20-26(40)5-3-4-12-41-28-13-24-25(14-29(28)42-17-23(39)16-37-10-8-22(38)9-11-37)33-18-34-32(24)35-30-21(15-36(20)2)6-7-27-31(30)44-19-43-27/h6-7,13-14,18,20,22-23,38-39H,3-5,8-12,15-17,19H2,1-2H3,(H,33,34,35)/t20-,23-/m0/s1
InChIKeyACHOLHZAGSDLOX-REWPJTCUSA-N
MW607.71 g/mol
LogP3.25
Rot. Bonds5

About (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one

(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one (PubChem CID 59176047) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one.

Molecular Properties

Compound Name(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
PubChem CID59176047
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Name(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
SMILESC[C@H]1C(=O)CCCCOc2cc3c(ncnc3cc2OC[C@@H](O)CN2CCC(O)CC2)Nc2c(ccc3c2OCO3)CN1C
InChIInChI=1S/C32H41N5O7/c1-20-26(40)5-3-4-12-41-28-13-24-25(14-29(28)42-17-23(39)16-37-10-8-22(38)9-11-37)33-18-34-32(24)35-30-21(15-36(20)2)6-7-27-31(30)44-19-43-27/h6-7,13-14,18,20,22-23,38-39H,3-5,8-12,15-17,19H2,1-2H3,(H,33,34,35)/t20-,23-/m0/s1
InChIKeyACHOLHZAGSDLOX-REWPJTCUSA-N
XLogP3.25
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one with MolForge

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Related Compounds

(14S)-13,14-dimethyl-22-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176031
(2S)-1-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]-3-piperidin-1-ylpropan-2-ol
CID 25054080
3-methylsulfonyl-1-[4-[2-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]ethyl]piperidin-1-yl]propan-1-one
CID 59176108
9-bromo-21-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3,8,10,20,22,24,27-octaene
CID 59176080
25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
CID 143660257
5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 90393104
19-butoxy-5-chloro-6-fluoro-10,11-dimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 143239629
18-methoxy-5,10-dimethyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 59800714
5-bromo-18-methoxy-10-methyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene;dihydrobromide
CID 24889059
5-chloro-19-methoxy-14-(2-morpholin-4-ylethyl)-17-oxa-2,14,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3(8),4,6,18,20,22,25-octaene-10,13-dione
CID 158044489
(12R)-5-chloro-20-(2-(18F)fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
CID 157101156
1-[(2S)-3-[2-[[cyclohexyl(methyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25294395

Frequently Asked Questions

What is the IUPAC name of (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one?
The IUPAC name of (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one (CID 59176047) is (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one.
What is the SMILES notation for (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one?
The canonical SMILES for (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one is C[C@H]1C(=O)CCCCOc2cc3c(ncnc3cc2OC[C@@H](O)CN2CCC(O)CC2)Nc2c(ccc3c2OCO3)CN1C.
What is the InChIKey of (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one?
The InChIKey is ACHOLHZAGSDLOX-REWPJTCUSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-20-26(40)5-3-4-12-41-28-13-24-25(14-29(28)42-17-23(39)16-37-10-8-22(38)9-11-37)33-18-34-32(24)35-30-21(15-36(20)2)6-7-27-31(30)44-19-43-27/h6-7,13-14,18,20,22-23,38-39H,3-5,8-12,15-17,19H2,1-2H3,(H,33,34,35)/t20-,23-/m0/s1.
What are the key properties of (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one?
(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one has a molecular weight of 607.71 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one is sourced from PubChem (CID 59176047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).