(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

C36H29N5O6 — CID 58993339

IUPAC(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
SMILESCOc1ccc2[nH]cc(CCNC(=O)OC3Cn4c5ccccc5c5c6c(c7c8ccccc8n(c7c54)CC3O)C(=O)NC6=O)c2c1
InChIInChI=1S/C36H29N5O6/c1-46-19-10-11-23-22(14-19)18(15-38-23)12-13-37-36(45)47-27-17-41-25-9-5-3-7-21(25)29-31-30(34(43)39-35(31)44)28-20-6-2-4-8-24(20)40(16-26(27)42)32(28)33(29)41/h2-11,14-15,26-27,38,42H,12-13,16-17H2,1H3,(H,37,45)(H,39,43,44)
InChIKeyLYZMQYCVADUBQC-UHFFFAOYSA-N
MW627.66 g/mol
LogP4.99
Rot. Bonds5

About (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (PubChem CID 58993339) has the molecular formula C36H29N5O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
PubChem CID58993339
Molecular FormulaC36H29N5O6
Molecular Weight627.66 g/mol
Exact Mass627.21
IUPAC Name(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
SMILESCOc1ccc2[nH]cc(CCNC(=O)OC3Cn4c5ccccc5c5c6c(c7c8ccccc8n(c7c54)CC3O)C(=O)NC6=O)c2c1
InChIInChI=1S/C36H29N5O6/c1-46-19-10-11-23-22(14-19)18(15-38-23)12-13-37-36(45)47-27-17-41-25-9-5-3-7-21(25)29-31-30(34(43)39-35(31)44)28-20-6-2-4-8-24(20)40(16-26(27)42)32(28)33(29)41/h2-11,14-15,26-27,38,42H,12-13,16-17H2,1H3,(H,37,45)(H,39,43,44)
InChIKeyLYZMQYCVADUBQC-UHFFFAOYSA-N
XLogP4.99
TPSA139.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.66
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (CID 58993339) is (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is COc1ccc2[nH]cc(CCNC(=O)OC3Cn4c5ccccc5c5c6c(c7c8ccccc8n(c7c54)CC3O)C(=O)NC6=O)c2c1.
What is the InChIKey of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is LYZMQYCVADUBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O6/c1-46-19-10-11-23-22(14-19)18(15-38-23)12-13-37-36(45)47-27-17-41-25-9-5-3-7-21(25)29-31-30(34(43)39-35(31)44)28-20-6-2-4-8-24(20)40(16-26(27)42)32(28)33(29)41/h2-11,14-15,26-27,38,42H,12-13,16-17H2,1H3,(H,37,45)(H,39,43,44).
What are the key properties of (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 627.66 g/mol, XLogP of 4.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 58993339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).