(13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one

C28H30N6O3 — CID 170617641

IUPAC(13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
SMILESCN(C)Cc1ccc2c(c1)O[C@@H]1CCN(CCOc3c(cnn3C)-c3ccc4n[nH]c(c4c3)/C=C/2)C1=O
InChIInChI=1S/C28H30N6O3/c1-32(2)17-18-4-5-19-6-8-23-21-15-20(7-9-24(21)31-30-23)22-16-29-33(3)28(22)36-13-12-34-11-10-25(27(34)35)37-26(19)14-18/h4-9,14-16,25H,10-13,17H2,1-3H3,(H,30,31)/b8-6+/t25-/m1/s1
InChIKeyNQBDMANPJUEPLV-UVXPNCNTSA-N
MW498.59 g/mol
LogP3.57
Rot. Bonds2

About (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one

(13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one (PubChem CID 170617641) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one.

Molecular Properties

Compound Name(13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
PubChem CID170617641
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name(13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
SMILESCN(C)Cc1ccc2c(c1)O[C@@H]1CCN(CCOc3c(cnn3C)-c3ccc4n[nH]c(c4c3)/C=C/2)C1=O
InChIInChI=1S/C28H30N6O3/c1-32(2)17-18-4-5-19-6-8-23-21-15-20(7-9-24(21)31-30-23)22-16-29-33(3)28(22)36-13-12-34-11-10-25(27(34)35)37-26(19)14-18/h4-9,14-16,25H,10-13,17H2,1-3H3,(H,30,31)/b8-6+/t25-/m1/s1
InChIKeyNQBDMANPJUEPLV-UVXPNCNTSA-N
XLogP3.57
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one with MolForge

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Related Compounds

(13R)-5-methyl-17-[(4-methylpiperazin-1-yl)methyl]-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
CID 174157103
(13R)-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 174156220
(13R,21E)-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 170434469
(13R)-5-methyl-17-piperidin-4-yl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
CID 174156225
(13R,21E)-5-methyl-17-piperidin-4-yl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
CID 170434502
ethane;(21E)-25-iodophosphanyl-5-methyl-17-[(4-methylpiperazin-1-yl)methyl]-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one
CID 170618559
(17E)-15-(methoxymethyl)-5,13-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 170618291
(17E)-5,15-dimethyl-7,10,13-trioxa-4,5,20,21-tetrazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 178184969
(19E)-5,11,17-trimethyl-15-(2-pyrrolidin-1-ylethyl)-7,10,13-trioxa-4,5,15,16,22,23-hexazapentacyclo[19.5.2.02,6.014,18.024,28]octacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaene
CID 170447099
(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol
CID 178184927
(18E)-24-chloro-16-ethyl-4-fluoro-11,15-dimethyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20(27),22,24-decaen-12-one;(17E)-15-ethyl-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-11-one
CID 170618763
(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170618112

Frequently Asked Questions

What is the IUPAC name of (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one?
The IUPAC name of (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one (CID 170617641) is (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one.
What is the SMILES notation for (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one?
The canonical SMILES for (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one is CN(C)Cc1ccc2c(c1)O[C@@H]1CCN(CCOc3c(cnn3C)-c3ccc4n[nH]c(c4c3)/C=C/2)C1=O.
What is the InChIKey of (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one?
The InChIKey is NQBDMANPJUEPLV-UVXPNCNTSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-32(2)17-18-4-5-19-6-8-23-21-15-20(7-9-24(21)31-30-23)22-16-29-33(3)28(22)36-13-12-34-11-10-25(27(34)35)37-26(19)14-18/h4-9,14-16,25H,10-13,17H2,1-3H3,(H,30,31)/b8-6+/t25-/m1/s1.
What are the key properties of (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one?
(13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one has a molecular weight of 498.59 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one is sourced from PubChem (CID 170617641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).