5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene

C31H42N6O2 — CID 143861764

IUPAC5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene
SMILESCOc1cc2cc(c1)Nc1nccc(n1)-c1ccc(OC)c(c1)CN(C)CCCCCCN1CCN(CC1)C2
InChIInChI=1S/C31H42N6O2/c1-35-12-6-4-5-7-13-36-14-16-37(17-15-36)22-24-18-27(21-28(19-24)38-2)33-31-32-11-10-29(34-31)25-8-9-30(39-3)26(20-25)23-35/h8-11,18-21H,4-7,12-17,22-23H2,1-3H3,(H,32,33,34)
InChIKeyKOUBQQZJKZDHET-UHFFFAOYSA-N
MW530.72 g/mol
LogP5.03
Rot. Bonds2

About 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene

5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene (PubChem CID 143861764) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene.

Molecular Properties

Compound Name5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene
PubChem CID143861764
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene
SMILESCOc1cc2cc(c1)Nc1nccc(n1)-c1ccc(OC)c(c1)CN(C)CCCCCCN1CCN(CC1)C2
InChIInChI=1S/C31H42N6O2/c1-35-12-6-4-5-7-13-36-14-16-37(17-15-36)22-24-18-27(21-28(19-24)38-2)33-31-32-11-10-29(34-31)25-8-9-30(39-3)26(20-25)23-35/h8-11,18-21H,4-7,12-17,22-23H2,1-3H3,(H,32,33,34)
InChIKeyKOUBQQZJKZDHET-UHFFFAOYSA-N
XLogP5.03
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene with MolForge

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Related Compounds

5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
CID 58102769
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
CID 123266067
(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one
CID 143464439
4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one
CID 143861815
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-18-one
CID 118428100
21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaene
CID 73321225
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
10-chloro-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427986
20,24-dimethyl-5,7,17,20,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-14-ol
CID 134238397
(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750290
(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene
CID 24899557
15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one
CID 143861763

Frequently Asked Questions

What is the IUPAC name of 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene?
The IUPAC name of 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene (CID 143861764) is 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene.
What is the SMILES notation for 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene?
The canonical SMILES for 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene is COc1cc2cc(c1)Nc1nccc(n1)-c1ccc(OC)c(c1)CN(C)CCCCCCN1CCN(CC1)C2.
What is the InChIKey of 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene?
The InChIKey is KOUBQQZJKZDHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-35-12-6-4-5-7-13-36-14-16-37(17-15-36)22-24-18-27(21-28(19-24)38-2)33-31-32-11-10-29(34-31)25-8-9-30(39-3)26(20-25)23-35/h8-11,18-21H,4-7,12-17,22-23H2,1-3H3,(H,32,33,34).
What are the key properties of 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene?
5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene has a molecular weight of 530.72 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene is sourced from PubChem (CID 143861764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).