(3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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

C36H40N4O7 — CID 170510551

IUPAC(3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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)CCc3c[nH]c4ccccc34)CC[C@@H]1O2
InChIInChI=1S/C36H40N4O7/c1-44-31-12-7-23-8-13-34(41)38-20-25-9-11-26(18-32(25)45-2)47-30-15-16-40(21-29(30)39-35(42)22-46-33(31)17-23)36(43)14-10-24-19-37-28-6-4-3-5-27(24)28/h3-7,9,11-12,17-19,29-30,37H,8,10,13-16,20-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+/m1/s1
InChIKeyPKNHBEXRHVTCTQ-IHLOFXLRSA-N
MW640.74 g/mol
LogP3.92
Rot. Bonds5

About (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-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 170510551) has the molecular formula C36H40N4O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-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 CID170510551
Molecular FormulaC36H40N4O7
Molecular Weight640.74 g/mol
Exact Mass640.29
IUPAC Name(3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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)CCc3c[nH]c4ccccc34)CC[C@@H]1O2
InChIInChI=1S/C36H40N4O7/c1-44-31-12-7-23-8-13-34(41)38-20-25-9-11-26(18-32(25)45-2)47-30-15-16-40(21-29(30)39-35(42)22-46-33(31)17-23)36(43)14-10-24-19-37-28-6-4-3-5-27(24)28/h3-7,9,11-12,17-19,29-30,37H,8,10,13-16,20-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+/m1/s1
InChIKeyPKNHBEXRHVTCTQ-IHLOFXLRSA-N
XLogP3.92
TPSA131.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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)-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-[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-(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)-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)-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-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-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 170502099
N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 169412684
(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-(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-(5,6,7,8-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

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-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 170510551) is (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-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)CCc3c[nH]c4ccccc34)CC[C@@H]1O2.
What is the InChIKey of (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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 PKNHBEXRHVTCTQ-IHLOFXLRSA-N. The full InChI is InChI=1S/C36H40N4O7/c1-44-31-12-7-23-8-13-34(41)38-20-25-9-11-26(18-32(25)45-2)47-30-15-16-40(21-29(30)39-35(42)22-46-33(31)17-23)36(43)14-10-24-19-37-28-6-4-3-5-27(24)28/h3-7,9,11-12,17-19,29-30,37H,8,10,13-16,20-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+/m1/s1.
What are the key properties of (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-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 640.74 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-6-[3-(1H-indol-3-yl)propanoyl]-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 170510551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).