(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

C32H42N6O5 — CID 59176031

IUPAC(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
SMILESC[C@H]1C(=O)CCCCOc2cc3c(ncnc3cc2OCCCN2CCN(C)CC2)Nc2c(ccc3c2OCO3)CN1C
InChIInChI=1S/C32H42N6O5/c1-22-26(39)7-4-5-15-40-28-17-24-25(18-29(28)41-16-6-10-38-13-11-36(2)12-14-38)33-20-34-32(24)35-30-23(19-37(22)3)8-9-27-31(30)43-21-42-27/h8-9,17-18,20,22H,4-7,10-16,19,21H2,1-3H3,(H,33,34,35)/t22-/m0/s1
InChIKeyNCCLBMPGEPNQRZ-QFIPXVFZSA-N
MW590.73 g/mol
LogP4.07
Rot. Bonds5

About (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

(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 (PubChem CID 59176031) has the molecular formula C32H42N6O5 and a molecular weight of 590.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59176031
Molecular FormulaC32H42N6O5
Molecular Weight590.73 g/mol
Exact Mass590.32
IUPAC Name(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
SMILESC[C@H]1C(=O)CCCCOc2cc3c(ncnc3cc2OCCCN2CCN(C)CC2)Nc2c(ccc3c2OCO3)CN1C
InChIInChI=1S/C32H42N6O5/c1-22-26(39)7-4-5-15-40-28-17-24-25(18-29(28)41-16-6-10-38-13-11-36(2)12-14-38)33-20-34-32(24)35-30-23(19-37(22)3)8-9-27-31(30)43-21-42-27/h8-9,17-18,20,22H,4-7,10-16,19,21H2,1-3H3,(H,33,34,35)/t22-/m0/s1
InChIKeyNCCLBMPGEPNQRZ-QFIPXVFZSA-N
XLogP4.07
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
4-[3-[(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]propyl]-1,4-thiazinane 1,1-dioxide
CID 59176037
(11S)-5-chloro-6-fluoro-10,11-dimethyl-19-(3-piperazin-1-ylpropoxy)-17-oxa-2,10,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 161290222
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
(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
tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate
CID 59176012
13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene
CID 143608860
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
4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 10163244
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
6-fluoro-19-[3-[2-hydroxyethyl(methyl)amino]propoxy]-5,10,11-trimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3(8),4,6,18,20,22,25-octaen-12-one
CID 143239597

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)CCCCOc2cc3c(ncnc3cc2OCCCN2CCN(C)CC2)Nc2c(ccc3c2OCO3)CN1C.
What is the InChIKey of (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?
The InChIKey is NCCLBMPGEPNQRZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H42N6O5/c1-22-26(39)7-4-5-15-40-28-17-24-25(18-29(28)41-16-6-10-38-13-11-36(2)12-14-38)33-20-34-32(24)35-30-23(19-37(22)3)8-9-27-31(30)43-21-42-27/h8-9,17-18,20,22H,4-7,10-16,19,21H2,1-3H3,(H,33,34,35)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 590.73 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59176031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).