(12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane

C26H44N8O2 — CID 144936749

IUPAC(12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane
SMILESC/C1=N/CCCNC(=O)CN2CCN(Cc3cccc(c3)N/C(N)=N/C/C(C)=C/N1)C(CO)C2.CC
InChIInChI=1S/C24H38N8O2.C2H6/c1-18-12-28-19(2)26-7-4-8-27-23(34)16-31-9-10-32(22(15-31)17-33)14-20-5-3-6-21(11-20)30-24(25)29-13-18;1-2/h3,5-6,11-12,22,33H,4,7-10,13-17H2,1-2H3,(H,26,28)(H,27,34)(H3,25,29,30);1-2H3/b18-12+;
InChIKeyUZCDLQHAKYQOJD-XMMWENQYSA-N
MW500.69 g/mol
LogP1.35
Rot. Bonds1

About (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane

(12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane (PubChem CID 144936749) has the molecular formula C26H44N8O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane.

Molecular Properties

Compound Name(12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane
PubChem CID144936749
Molecular FormulaC26H44N8O2
Molecular Weight500.69 g/mol
Exact Mass500.36
IUPAC Name(12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane
SMILESC/C1=N/CCCNC(=O)CN2CCN(Cc3cccc(c3)N/C(N)=N/C/C(C)=C/N1)C(CO)C2.CC
InChIInChI=1S/C24H38N8O2.C2H6/c1-18-12-28-19(2)26-7-4-8-27-23(34)16-31-9-10-32(22(15-31)17-33)14-20-5-3-6-21(11-20)30-24(25)29-13-18;1-2/h3,5-6,11-12,22,33H,4,7-10,13-17H2,1-2H3,(H,26,28)(H,27,34)(H3,25,29,30);1-2H3/b18-12+;
InChIKeyUZCDLQHAKYQOJD-XMMWENQYSA-N
XLogP1.35
TPSA130.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-methyl-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 118427717
1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538
21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
CID 59375827
14-ethyl-3,5,7,14,17,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),21(25),22-nonaen-16-one
CID 59148950
4-(6-amino-2-pyridinyl)-1,4-diazepan-2-one
CID 80651918
23-methylsulfonyl-5,7,14,17,20,23,26,33-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 118427949
4-[4-(hydroxymethyl)-2-methylphenyl]-1,4-diazepan-2-one
CID 65366620
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
formaldehyde;3,5,7,14,19,30-hexazapentacyclo[21.3.1.12,6.18,12.114,18]triaconta-1(26),2(30),3,5,8,10,12(29),23(27),24-nonaene
CID 143387534
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321
benzyl 20,24-dimethyl-19-oxo-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-16-carboxylate
CID 118427993
23-prop-2-enyl-5,7,14,17,20,23,26,29-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 118429776

Frequently Asked Questions

What is the IUPAC name of (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane?
The IUPAC name of (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane (CID 144936749) is (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane.
What is the SMILES notation for (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane?
The canonical SMILES for (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane is C/C1=N/CCCNC(=O)CN2CCN(Cc3cccc(c3)N/C(N)=N/C/C(C)=C/N1)C(CO)C2.CC.
What is the InChIKey of (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane?
The InChIKey is UZCDLQHAKYQOJD-XMMWENQYSA-N. The full InChI is InChI=1S/C24H38N8O2.C2H6/c1-18-12-28-19(2)26-7-4-8-27-23(34)16-31-9-10-32(22(15-31)17-33)14-20-5-3-6-21(11-20)30-24(25)29-13-18;1-2/h3,5-6,11-12,22,33H,4,7-10,13-17H2,1-2H3,(H,26,28)(H,27,34)(H3,25,29,30);1-2H3/b18-12+;.
What are the key properties of (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane?
(12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane has a molecular weight of 500.69 g/mol, XLogP of 1.35, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-9-amino-25-(hydroxymethyl)-12,15-dimethyl-1,8,10,14,16,20,23-heptazatricyclo[21.2.2.13,7]octacosa-3(28),4,6,9,12,15-hexaen-21-one;ethane is sourced from PubChem (CID 144936749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).