3-(4-hydroxycyclopent-2-en-1-yl)-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

C33H25N3O4 — CID 22985455

IUPAC3-(4-hydroxycyclopent-2-en-1-yl)-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(C5C=CC(O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C33H25N3O4/c1-40-21-14-10-18(11-15-21)17-35-32(38)28-26-22-6-2-4-8-24(22)34-30(26)31-27(29(28)33(35)39)23-7-3-5-9-25(23)36(31)19-12-13-20(37)16-19/h2-15,19-20,34,37H,16-17H2,1H3
InChIKeyODQHVRIOUWLVSB-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.10
Rot. Bonds4

About 3-(4-hydroxycyclopent-2-en-1-yl)-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-(4-hydroxycyclopent-2-en-1-yl)-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 22985455) has the molecular formula C33H25N3O4 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-(4-hydroxycyclopent-2-en-1-yl)-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-(4-hydroxycyclopent-2-en-1-yl)-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 CID22985455
Molecular FormulaC33H25N3O4
Molecular Weight527.58 g/mol
Exact Mass527.18
IUPAC Name3-(4-hydroxycyclopent-2-en-1-yl)-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(C5C=CC(O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C33H25N3O4/c1-40-21-14-10-18(11-15-21)17-35-32(38)28-26-22-6-2-4-8-24(22)34-30(26)31-27(29(28)33(35)39)23-7-3-5-9-25(23)36(31)19-12-13-20(37)16-19/h2-15,19-20,34,37H,16-17H2,1H3
InChIKeyODQHVRIOUWLVSB-UHFFFAOYSA-N
XLogP6.10
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxycyclopent-2-en-1-yl)-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-(4-hydroxycyclopent-2-en-1-yl)-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 22985455) is 3-(4-hydroxycyclopent-2-en-1-yl)-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-(4-hydroxycyclopent-2-en-1-yl)-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-(4-hydroxycyclopent-2-en-1-yl)-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(C5C=CC(O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1.
What is the InChIKey of 3-(4-hydroxycyclopent-2-en-1-yl)-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 ODQHVRIOUWLVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O4/c1-40-21-14-10-18(11-15-21)17-35-32(38)28-26-22-6-2-4-8-24(22)34-30(26)31-27(29(28)33(35)39)23-7-3-5-9-25(23)36(31)19-12-13-20(37)16-19/h2-15,19-20,34,37H,16-17H2,1H3.
What are the key properties of 3-(4-hydroxycyclopent-2-en-1-yl)-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-(4-hydroxycyclopent-2-en-1-yl)-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 527.58 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxycyclopent-2-en-1-yl)-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 22985455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).