(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C33H35N5O7 — CID 170502570

IUPAC(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ccc4nccn4c3)CC[C@@H]1O2
InChIInChI=1S/C33H35N5O7/c1-42-27-8-3-21-4-10-31(39)35-17-22-5-7-24(16-28(22)43-2)45-26-11-13-38(19-25(26)36-32(40)20-44-29(27)15-21)33(41)23-6-9-30-34-12-14-37(30)18-23/h3,5-9,12,14-16,18,25-26H,4,10-11,13,17,19-20H2,1-2H3,(H,35,39)(H,36,40)/t25-,26+/m1/s1
InChIKeyCSHVRKVZJIBRCF-FTJBHMTQSA-N
MW613.67 g/mol
LogP2.77
Rot. Bonds3

About (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 170502570) has the molecular formula C33H35N5O7 and a molecular weight of 613.67 g/mol. Its IUPAC name is (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

Compound Name(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
PubChem CID170502570
Molecular FormulaC33H35N5O7
Molecular Weight613.67 g/mol
Exact Mass613.25
IUPAC Name(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ccc4nccn4c3)CC[C@@H]1O2
InChIInChI=1S/C33H35N5O7/c1-42-27-8-3-21-4-10-31(39)35-17-22-5-7-24(16-28(22)43-2)45-26-11-13-38(19-25(26)36-32(40)20-44-29(27)15-21)33(41)23-6-9-30-34-12-14-37(30)18-23/h3,5-9,12,14-16,18,25-26H,4,10-11,13,17,19-20H2,1-2H3,(H,35,39)(H,36,40)/t25-,26+/m1/s1
InChIKeyCSHVRKVZJIBRCF-FTJBHMTQSA-N
XLogP2.77
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione with MolForge

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Related Compounds

(3S,8R)-6-(4-tert-butylbenzoyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502189
(3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170507831
(3S,8R)-14,24-dimethoxy-6-(4-morpholin-4-ylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170502531
(3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170504919
(3S,8R)-14,24-dimethoxy-6-(5-methyl-1,3-oxazole-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170507759
(3S,8R)-14,24-dimethoxy-6-(5-methoxy-2-methylpyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169411168
(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170503649
(3S,8R)-14,24-dimethoxy-6-(3-methoxypropanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170505409
(3S,8R)-6-(1-aminocyclobutanecarbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170506512
(3S,8R)-14,24-dimethoxy-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169412765
(3S,8R)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170509564
(3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170508101

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The IUPAC name of (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 170502570) is (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.
What is the SMILES notation for (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The canonical SMILES for (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3ccc4nccn4c3)CC[C@@H]1O2.
What is the InChIKey of (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
The InChIKey is CSHVRKVZJIBRCF-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H35N5O7/c1-42-27-8-3-21-4-10-31(39)35-17-22-5-7-24(16-28(22)43-2)45-26-11-13-38(19-25(26)36-32(40)20-44-29(27)15-21)33(41)23-6-9-30-34-12-14-37(30)18-23/h3,5-9,12,14-16,18,25-26H,4,10-11,13,17,19-20H2,1-2H3,(H,35,39)(H,36,40)/t25-,26+/m1/s1.
What are the key properties of (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?
(3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 613.67 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-6-(imidazo[1,2-a]pyridine-6-carbonyl)-14,24-dimethoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 170502570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).