2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C27H32N4O4 — CID 68886471

IUPAC2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNC(C)C)CC(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C27H32N4O4/c1-16(2)28-10-11-30-15-23(33)31-25(17-6-5-7-18(32)12-17)24-21(14-27(31,3)26(30)34)20-13-19(35-4)8-9-22(20)29-24/h5-9,12-13,16,25,28-29,32H,10-11,14-15H2,1-4H3
InChIKeyUESVXUAYSCUWOM-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.96
Rot. Bonds6

About 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 68886471) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID68886471
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNC(C)C)CC(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C27H32N4O4/c1-16(2)28-10-11-30-15-23(33)31-25(17-6-5-7-18(32)12-17)24-21(14-27(31,3)26(30)34)20-13-19(35-4)8-9-22(20)29-24/h5-9,12-13,16,25,28-29,32H,10-11,14-15H2,1-4H3
InChIKeyUESVXUAYSCUWOM-UHFFFAOYSA-N
XLogP2.96
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 68886471) is 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNC(C)C)CC(=O)N1C3c1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is UESVXUAYSCUWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-16(2)28-10-11-30-15-23(33)31-25(17-6-5-7-18(32)12-17)24-21(14-27(31,3)26(30)34)20-13-19(35-4)8-9-22(20)29-24/h5-9,12-13,16,25,28-29,32H,10-11,14-15H2,1-4H3.
What are the key properties of 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 476.58 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-13-methoxy-8-methyl-6-[2-(propan-2-ylamino)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 68886471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).