1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone

C29H37N3O2 — CID 12966644

IUPAC1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone
SMILESCC(=O)N1[C@@H](c2ccccc2)[C@@H]2CN3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@@H]2N1c1ccccc1
InChIInChI=1S/C29H37N3O2/c1-19-15-16-24-25(17-19)34-28-27-23(18-30(28)29(24,3)4)26(21-11-7-5-8-12-21)31(20(2)33)32(27)22-13-9-6-10-14-22/h5-14,19,23-28H,15-18H2,1-4H3/t19-,23+,24-,25-,26+,27-,28+/m1/s1
InChIKeyVZCVCAGVQDSCHP-OUOQFZKZSA-N
MW459.63 g/mol
LogP5.25
Rot. Bonds2

About 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone

1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone (PubChem CID 12966644) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone
PubChem CID12966644
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone
SMILESCC(=O)N1[C@@H](c2ccccc2)[C@@H]2CN3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@@H]2N1c1ccccc1
InChIInChI=1S/C29H37N3O2/c1-19-15-16-24-25(17-19)34-28-27-23(18-30(28)29(24,3)4)26(21-11-7-5-8-12-21)31(20(2)33)32(27)22-13-9-6-10-14-22/h5-14,19,23-28H,15-18H2,1-4H3/t19-,23+,24-,25-,26+,27-,28+/m1/s1
InChIKeyVZCVCAGVQDSCHP-OUOQFZKZSA-N
XLogP5.25
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 102272059
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
CID 11991838
(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997445
(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 10690214
(3S,4S,5R,12R)-8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 102342872
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane
CID 11844861
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone?
The IUPAC name of 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone (CID 12966644) is 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone.
What is the SMILES notation for 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone?
The canonical SMILES for 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone is CC(=O)N1[C@@H](c2ccccc2)[C@@H]2CN3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@@H]2N1c1ccccc1.
What is the InChIKey of 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone?
The InChIKey is VZCVCAGVQDSCHP-OUOQFZKZSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-19-15-16-24-25(17-19)34-28-27-23(18-30(28)29(24,3)4)26(21-11-7-5-8-12-21)31(20(2)33)32(27)22-13-9-6-10-14-22/h5-14,19,23-28H,15-18H2,1-4H3/t19-,23+,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone?
1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone has a molecular weight of 459.63 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R,8R,10S,11R,14R,15S)-2,2,6-trimethyl-12,14-diphenyl-9-oxa-1,12,13-triazatetracyclo[8.6.0.03,8.011,15]hexadecan-13-yl]ethanone is sourced from PubChem (CID 12966644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).