(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione

C33H31N3O4 — CID 168831786

IUPAC(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2[C@H](c3ccccc3)c3ccccc3OCC[C@H]2N1C1CCC1
InChIInChI=1S/C33H31N3O4/c37-27-18-20-34-31(32(27)40-22-23-10-3-1-4-11-23)33(38)35(25-14-9-15-25)29-19-21-39-28-17-8-7-16-26(28)30(36(29)34)24-12-5-2-6-13-24/h1-8,10-13,16-18,20,25,29-30H,9,14-15,19,21-22H2/t29-,30+/m0/s1
InChIKeyVFFANVPYMMSNQK-XZWHSSHBSA-N
MW533.63 g/mol
LogP5.27
Rot. Bonds5

About (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione

(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione (PubChem CID 168831786) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione.

Molecular Properties

Compound Name(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
PubChem CID168831786
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Name(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2[C@H](c3ccccc3)c3ccccc3OCC[C@H]2N1C1CCC1
InChIInChI=1S/C33H31N3O4/c37-27-18-20-34-31(32(27)40-22-23-10-3-1-4-11-23)33(38)35(25-14-9-15-25)29-19-21-39-28-17-8-7-16-26(28)30(36(29)34)24-12-5-2-6-13-24/h1-8,10-13,16-18,20,25,29-30H,9,14-15,19,21-22H2/t29-,30+/m0/s1
InChIKeyVFFANVPYMMSNQK-XZWHSSHBSA-N
XLogP5.27
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
The IUPAC name of (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione (CID 168831786) is (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione.
What is the SMILES notation for (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
The canonical SMILES for (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2[C@H](c3ccccc3)c3ccccc3OCC[C@H]2N1C1CCC1.
What is the InChIKey of (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
The InChIKey is VFFANVPYMMSNQK-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H31N3O4/c37-27-18-20-34-31(32(27)40-22-23-10-3-1-4-11-23)33(38)35(25-14-9-15-25)29-19-21-39-28-17-8-7-16-26(28)30(36(29)34)24-12-5-2-6-13-24/h1-8,10-13,16-18,20,25,29-30H,9,14-15,19,21-22H2/t29-,30+/m0/s1.
What are the key properties of (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione has a molecular weight of 533.63 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione is sourced from PubChem (CID 168831786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).