28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one

C31H40N6O2 — CID 143239578

IUPAC28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one
SMILESCCC(C)c1ccc2cc1OCCCNC(=O)C1CCCCN1Cc1ccc(C)c(c1)Nc1cc(ncn1)N2
InChIInChI=1S/C31H40N6O2/c1-4-21(2)25-12-11-24-17-28(25)39-15-7-13-32-31(38)27-8-5-6-14-37(27)19-23-10-9-22(3)26(16-23)36-30-18-29(35-24)33-20-34-30/h9-12,16-18,20-21,27H,4-8,13-15,19H2,1-3H3,(H,32,38)(H2,33,34,35,36)
InChIKeyCQZTUNYHHPJXMF-UHFFFAOYSA-N
MW528.70 g/mol
LogP6.04
Rot. Bonds2

About 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one

28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one (PubChem CID 143239578) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one.

Molecular Properties

Compound Name28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one
PubChem CID143239578
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one
SMILESCCC(C)c1ccc2cc1OCCCNC(=O)C1CCCCN1Cc1ccc(C)c(c1)Nc1cc(ncn1)N2
InChIInChI=1S/C31H40N6O2/c1-4-21(2)25-12-11-24-17-28(25)39-15-7-13-32-31(38)27-8-5-6-14-37(27)19-23-10-9-22(3)26(16-23)36-30-18-29(35-24)33-20-34-30/h9-12,16-18,20-21,27H,4-8,13-15,19H2,1-3H3,(H,32,38)(H2,33,34,35,36)
InChIKeyCQZTUNYHHPJXMF-UHFFFAOYSA-N
XLogP6.04
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one with MolForge

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Related Compounds

10-chloro-28-methoxy-26-oxa-2,4,6,15,22-pentazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3,5,7(33),9,11,13(32),27,29-nonaen-21-one
CID 162144208
24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione
CID 143239587
(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
CID 59375707
15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
7-chloro-19-methoxy-2-methyl-21-oxa-2,11,13,15,25,29-hexazapentacyclo[27.2.2.14,8.110,14.116,20]hexatriaconta-4(36),5,7,10(35),11,13,16(34),17,19-nonaen-26-one
CID 149165130
11-chloro-23-ethyl-15-oxa-2,6,8,19,23,30-hexazatetracyclo[23.2.2.13,7.09,14]triaconta-1(27),3(30),4,6,9(14),10,12,25,28-nonaen-20-one
CID 11663010
12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione
CID 59375855
(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
(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067071
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
4-chloro-26-hydroxy-18-methoxy-20-oxa-1,8,10,12,14,23-hexazapentacyclo[23.3.1.13,7.19,13.115,19]dotriaconta-3,5,7(32),9(31),10,12,15(30),16,18-nonaen-24-one
CID 59375853

Frequently Asked Questions

What is the IUPAC name of 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one?
The IUPAC name of 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one (CID 143239578) is 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one.
What is the SMILES notation for 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one?
The canonical SMILES for 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one is CCC(C)c1ccc2cc1OCCCNC(=O)C1CCCCN1Cc1ccc(C)c(c1)Nc1cc(ncn1)N2.
What is the InChIKey of 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one?
The InChIKey is CQZTUNYHHPJXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-4-21(2)25-12-11-24-17-28(25)39-15-7-13-32-31(38)27-8-5-6-14-37(27)19-23-10-9-22(3)26(16-23)36-30-18-29(35-24)33-20-34-30/h9-12,16-18,20-21,27H,4-8,13-15,19H2,1-3H3,(H,32,38)(H2,33,34,35,36).
What are the key properties of 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one?
28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one has a molecular weight of 528.70 g/mol, XLogP of 6.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one is sourced from PubChem (CID 143239578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).