[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C35H36N2O3 — CID 126694692

IUPAC[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESC=C1[C@H]2OC34CCC(C2C32CCN(CCCc3ccccc3)C4Cc3ccc(O)cc32)N1C(=O)c1ccccc1
InChIInChI=1S/C35H36N2O3/c1-23-32-31-29(37(23)33(39)25-12-6-3-7-13-25)16-17-35(40-32)30-21-26-14-15-27(38)22-28(26)34(31,35)18-20-36(30)19-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-15,22,29-32,38H,1,8,11,16-21H2/t29?,30?,31?,32-,34?,35?/m1/s1
InChIKeyQHGPZXUYOMOCPE-NVXGEVLFSA-N
MW532.68 g/mol
LogP5.48
Rot. Bonds5

About [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 126694692) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID126694692
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Name[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESC=C1[C@H]2OC34CCC(C2C32CCN(CCCc3ccccc3)C4Cc3ccc(O)cc32)N1C(=O)c1ccccc1
InChIInChI=1S/C35H36N2O3/c1-23-32-31-29(37(23)33(39)25-12-6-3-7-13-25)16-17-35(40-32)30-21-26-14-15-27(38)22-28(26)34(31,35)18-20-36(30)19-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-15,22,29-32,38H,1,8,11,16-21H2/t29?,30?,31?,32-,34?,35?/m1/s1
InChIKeyQHGPZXUYOMOCPE-NVXGEVLFSA-N
XLogP5.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 126694692) is [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is C=C1[C@H]2OC34CCC(C2C32CCN(CCCc3ccccc3)C4Cc3ccc(O)cc32)N1C(=O)c1ccccc1.
What is the InChIKey of [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is QHGPZXUYOMOCPE-NVXGEVLFSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-23-32-31-29(37(23)33(39)25-12-6-3-7-13-25)16-17-35(40-32)30-21-26-14-15-27(38)22-28(26)34(31,35)18-20-36(30)19-8-11-24-9-4-2-5-10-24/h2-7,9-10,12-15,22,29-32,38H,1,8,11,16-21H2/t29?,30?,31?,32-,34?,35?/m1/s1.
What are the key properties of [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 532.68 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 126694692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).