(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C26H28N6O5 — CID 163310737

IUPAC(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(c3cc(N)ncn3)C[C@@H]1NC2=O
InChIInChI=1S/C26H28N6O5/c1-35-21-7-4-17-10-22(21)36-14-25(33)28-12-16-2-5-18(6-3-16)37-20-8-9-32(13-19(20)31-26(17)34)24-11-23(27)29-15-30-24/h2-7,10-11,15,19-20H,8-9,12-14H2,1H3,(H,28,33)(H,31,34)(H2,27,29,30)/t19-,20+/m0/s1
InChIKeyNZSCBHHIYLOYKN-VQTJNVASSA-N
MW504.55 g/mol
LogP1.53
Rot. Bonds2

About (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 163310737) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

Compound Name(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
PubChem CID163310737
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Name(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(c3cc(N)ncn3)C[C@@H]1NC2=O
InChIInChI=1S/C26H28N6O5/c1-35-21-7-4-17-10-22(21)36-14-25(33)28-12-16-2-5-18(6-3-16)37-20-8-9-32(13-19(20)31-26(17)34)24-11-23(27)29-15-30-24/h2-7,10-11,15,19-20H,8-9,12-14H2,1H3,(H,28,33)(H,31,34)(H2,27,29,30)/t19-,20+/m0/s1
InChIKeyNZSCBHHIYLOYKN-VQTJNVASSA-N
XLogP1.53
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione 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

(3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide
CID 135092776
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-13-methoxy-5-(5-methyl-1,3-oxazole-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163317799
(3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164692284
4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide
CID 164699605
(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3R,8S)-22-methoxy-14-methyl-6-(1,3-oxazol-2-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164690052
(3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163307592
(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164694359
(3R,8S)-14-methoxy-6-(4-propylthiadiazole-5-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696857
(3S,7S)-5-[(1-ethylimidazol-2-yl)methyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135109314
(3R,8S)-23-fluoro-6-isoquinolin-1-yl-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164698208

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The IUPAC name of (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 163310737) is (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.
What is the SMILES notation for (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The canonical SMILES for (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(c3cc(N)ncn3)C[C@@H]1NC2=O.
What is the InChIKey of (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The InChIKey is NZSCBHHIYLOYKN-VQTJNVASSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-35-21-7-4-17-10-22(21)36-14-25(33)28-12-16-2-5-18(6-3-16)37-20-8-9-32(13-19(20)31-26(17)34)24-11-23(27)29-15-30-24/h2-7,10-11,15,19-20H,8-9,12-14H2,1H3,(H,28,33)(H,31,34)(H2,27,29,30)/t19-,20+/m0/s1.
What are the key properties of (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 504.55 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 163310737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).