3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C33H27N3O5 — CID 22985456

IUPAC3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5CC(O)C(O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C33H27N3O5/c1-41-19-12-10-17(11-13-19)16-35-32(39)28-26-20-6-2-4-8-22(20)34-30(26)31-27(29(28)33(35)40)21-7-3-5-9-23(21)36(31)18-14-24(37)25(38)15-18/h2-13,18,24-25,34,37-38H,14-16H2,1H3
InChIKeyXKYYILHANGYJLW-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.29
Rot. Bonds4

About 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 22985456) has the molecular formula C33H27N3O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID22985456
Molecular FormulaC33H27N3O5
Molecular Weight545.60 g/mol
Exact Mass545.20
IUPAC Name3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5CC(O)C(O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C33H27N3O5/c1-41-19-12-10-17(11-13-19)16-35-32(39)28-26-20-6-2-4-8-22(20)34-30(26)31-27(29(28)33(35)40)21-7-3-5-9-23(21)36(31)18-14-24(37)25(38)15-18/h2-13,18,24-25,34,37-38H,14-16H2,1H3
InChIKeyXKYYILHANGYJLW-UHFFFAOYSA-N
XLogP5.29
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 22985456) is 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is COc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5CC(O)C(O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is XKYYILHANGYJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O5/c1-41-19-12-10-17(11-13-19)16-35-32(39)28-26-20-6-2-4-8-22(20)34-30(26)31-27(29(28)33(35)40)21-7-3-5-9-23(21)36(31)18-14-24(37)25(38)15-18/h2-13,18,24-25,34,37-38H,14-16H2,1H3.
What are the key properties of 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 545.60 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 22985456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).