5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione

C27H34N4O4 — CID 135639766

IUPAC5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione
SMILESCOc1ccc(N2C(=O)NC(CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCCC56)C43)C2=O)cc1
InChIInChI=1S/C27H34N4O4/c1-35-21-9-7-20(8-10-21)31-26(33)22(28-27(31)34)15-24(32)30-12-4-5-17-13-18-14-19(25(17)30)16-29-11-3-2-6-23(18)29/h7-10,13,18-19,22-23,25H,2-6,11-12,14-16H2,1H3,(H,28,34)/t18-,19-,22?,23?,25?/m1/s1
InChIKeyAPDGGZSKDNZHTG-LOSCTUTRSA-N
MW478.59 g/mol
LogP2.93
Rot. Bonds4

About 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione

5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione (PubChem CID 135639766) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione
PubChem CID135639766
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione
SMILESCOc1ccc(N2C(=O)NC(CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCCC56)C43)C2=O)cc1
InChIInChI=1S/C27H34N4O4/c1-35-21-9-7-20(8-10-21)31-26(33)22(28-27(31)34)15-24(32)30-12-4-5-17-13-18-14-19(25(17)30)16-29-11-3-2-6-23(18)29/h7-10,13,18-19,22-23,25H,2-6,11-12,14-16H2,1H3,(H,28,34)/t18-,19-,22?,23?,25?/m1/s1
InChIKeyAPDGGZSKDNZHTG-LOSCTUTRSA-N
XLogP2.93
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione (CID 135639766) is 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione is COc1ccc(N2C(=O)NC(CC(=O)N3CCCC4=C[C@@H]5C[C@H](CN6CCCCC56)C43)C2=O)cc1.
What is the InChIKey of 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione?
The InChIKey is APDGGZSKDNZHTG-LOSCTUTRSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-35-21-9-7-20(8-10-21)31-26(33)22(28-27(31)34)15-24(32)30-12-4-5-17-13-18-14-19(25(17)30)16-29-11-3-2-6-23(18)29/h7-10,13,18-19,22-23,25H,2-6,11-12,14-16H2,1H3,(H,28,34)/t18-,19-,22?,23?,25?/m1/s1.
What are the key properties of 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione?
5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione has a molecular weight of 478.59 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 135639766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).