(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

C31H35N7O3 — CID 174157103

IUPAC(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
SMILESCN1CCN(Cc2ccc3c(c2)O[C@@H]2CCN(CCOc4c(cnn4C)-c4ccc5n[nH]c(c5c4)C=C3)C2=O)CC1
InChIInChI=1S/C31H35N7O3/c1-35-11-13-37(14-12-35)20-21-3-4-22-5-7-26-24-18-23(6-8-27(24)34-33-26)25-19-32-36(2)31(25)40-16-15-38-10-9-28(30(38)39)41-29(22)17-21/h3-8,17-19,28H,9-16,20H2,1-2H3,(H,33,34)/t28-/m1/s1
InChIKeyOBRPBKDXLVETQY-MUUNZHRXSA-N
MW553.67 g/mol
LogP3.25
Rot. Bonds2

About (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

(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 (PubChem CID 174157103) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174157103
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name(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
SMILESCN1CCN(Cc2ccc3c(c2)O[C@@H]2CCN(CCOc4c(cnn4C)-c4ccc5n[nH]c(c5c4)C=C3)C2=O)CC1
InChIInChI=1S/C31H35N7O3/c1-35-11-13-37(14-12-35)20-21-3-4-22-5-7-26-24-18-23(6-8-27(24)34-33-26)25-19-32-36(2)31(25)40-16-15-38-10-9-28(30(38)39)41-29(22)17-21/h3-8,17-19,28H,9-16,20H2,1-2H3,(H,33,34)/t28-/m1/s1
InChIKeyOBRPBKDXLVETQY-MUUNZHRXSA-N
XLogP3.25
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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-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-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
(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
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
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-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-nonaene
CID 170617669
(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-ylethyl)-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-nonaene
CID 170617864
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(Cc2ccc3c(c2)O[C@@H]2CCN(CCOc4c(cnn4C)-c4ccc5n[nH]c(c5c4)C=C3)C2=O)CC1.
What is the InChIKey of (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?
The InChIKey is OBRPBKDXLVETQY-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-35-11-13-37(14-12-35)20-21-3-4-22-5-7-26-24-18-23(6-8-27(24)34-33-26)25-19-32-36(2)31(25)40-16-15-38-10-9-28(30(38)39)41-29(22)17-21/h3-8,17-19,28H,9-16,20H2,1-2H3,(H,33,34)/t28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.67 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174157103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).