(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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

C28H30N4O6 — CID 163307958

IUPAC(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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
SMILESCOc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc[nH]c3)CC[C@H]1O2
InChIInChI=1S/C28H30N4O6/c1-17-3-4-18-11-24(17)37-16-26(33)30-14-19-5-6-21(12-25(19)36-2)38-23-8-10-32(15-22(23)31-27(18)34)28(35)20-7-9-29-13-20/h3-7,9,11-13,22-23,29H,8,10,14-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,23+/m0/s1
InChIKeyCAVDQFKWMBSVHN-XZOQPEGZSA-N
MW518.57 g/mol
LogP2.43
Rot. Bonds2

About (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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

(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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 (PubChem CID 163307958) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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.

Molecular Properties

Compound Name(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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
PubChem CID163307958
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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
SMILESCOc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc[nH]c3)CC[C@H]1O2
InChIInChI=1S/C28H30N4O6/c1-17-3-4-18-11-24(17)37-16-26(33)30-14-19-5-6-21(12-25(19)36-2)38-23-8-10-32(15-22(23)31-27(18)34)28(35)20-7-9-29-13-20/h3-7,9,11-13,22-23,29H,8,10,14-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,23+/m0/s1
InChIKeyCAVDQFKWMBSVHN-XZOQPEGZSA-N
XLogP2.43
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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 with MolForge

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Related Compounds

(3R,8S)-22-methoxy-14-methyl-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-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 165426067
(3R,8S)-22-methoxy-14-methyl-6-(1,3-thiazole-4-carbonyl)-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 164699431
3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile
CID 163309599
(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-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 164700153
(3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-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 164690676
(3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-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 164698767
(3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-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 164690978
(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,8S)-6-(4-tert-butylbenzoyl)-14-methyl-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 164698202
(3R,8S)-6-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-22-methoxy-14-methyl-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 164699266
(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
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

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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?
The IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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 163307958) is (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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.
What is the SMILES notation for (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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?
The canonical SMILES for (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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 is COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc[nH]c3)CC[C@H]1O2.
What is the InChIKey of (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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?
The InChIKey is CAVDQFKWMBSVHN-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-17-3-4-18-11-24(17)37-16-26(33)30-14-19-5-6-21(12-25(19)36-2)38-23-8-10-32(15-22(23)31-27(18)34)28(35)20-7-9-29-13-20/h3-7,9,11-13,22-23,29H,8,10,14-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,23+/m0/s1.
What are the key properties of (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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?
(3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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 has a molecular weight of 518.57 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-22-methoxy-14-methyl-6-(1H-pyrrole-3-carbonyl)-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 is sourced from PubChem (CID 163307958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).