(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

C30H32N6O3 — CID 170434502

IUPAC(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
SMILESCn1ncc2c1OCCN1CC[C@@H](Oc3cc(C4CCNCC4)ccc3/C=C/c3[nH]nc4ccc-2cc34)C1=O
InChIInChI=1S/C30H32N6O3/c1-35-30-24(18-32-35)22-5-7-26-23(16-22)25(33-34-26)6-4-20-2-3-21(19-8-11-31-12-9-19)17-28(20)39-27-10-13-36(29(27)37)14-15-38-30/h2-7,16-19,27,31H,8-15H2,1H3,(H,33,34)/b6-4+/t27-/m1/s1
InChIKeyVCBCJSFVLAJGCB-TYKXLBIRSA-N
MW524.63 g/mol
LogP3.97
Rot. Bonds1

About (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

(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 (PubChem CID 170434502) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170434502
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name(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
SMILESCn1ncc2c1OCCN1CC[C@@H](Oc3cc(C4CCNCC4)ccc3/C=C/c3[nH]nc4ccc-2cc34)C1=O
InChIInChI=1S/C30H32N6O3/c1-35-30-24(18-32-35)22-5-7-26-23(16-22)25(33-34-26)6-4-20-2-3-21(19-8-11-31-12-9-19)17-28(20)39-27-10-13-36(29(27)37)14-15-38-30/h2-7,16-19,27,31H,8-15H2,1H3,(H,33,34)/b6-4+/t27-/m1/s1
InChIKeyVCBCJSFVLAJGCB-TYKXLBIRSA-N
XLogP3.97
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-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)-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)-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
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
(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
(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
(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
(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 178184967
(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)-5,8,15-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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1ncc2c1OCCN1CC[C@@H](Oc3cc(C4CCNCC4)ccc3/C=C/c3[nH]nc4ccc-2cc34)C1=O.
What is the InChIKey of (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?
The InChIKey is VCBCJSFVLAJGCB-TYKXLBIRSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-35-30-24(18-32-35)22-5-7-26-23(16-22)25(33-34-26)6-4-20-2-3-21(19-8-11-31-12-9-19)17-28(20)39-27-10-13-36(29(27)37)14-15-38-30/h2-7,16-19,27,31H,8-15H2,1H3,(H,33,34)/b6-4+/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.63 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170434502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).