(1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one

C23H31NO2 — CID 10937105

IUPAC(1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3Cc4ccccc4C[C@]3(C)C(=O)N1C2(C)C
InChIInChI=1S/C23H31NO2/c1-14-9-10-17-19(11-14)26-20-18-12-15-7-5-6-8-16(15)13-23(18,4)21(25)24(20)22(17,2)3/h5-8,14,17-20H,9-13H2,1-4H3/t14-,17-,18-,19-,20+,23+/m1/s1
InChIKeyMQVLAGCHROURCN-AOKMOFRFSA-N
MW353.51 g/mol
LogP4.19
Rot. Bonds

About (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one

(1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one (PubChem CID 10937105) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one.

Molecular Properties

Compound Name(1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
PubChem CID10937105
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3Cc4ccccc4C[C@]3(C)C(=O)N1C2(C)C
InChIInChI=1S/C23H31NO2/c1-14-9-10-17-19(11-14)26-20-18-12-15-7-5-6-8-16(15)13-23(18,4)21(25)24(20)22(17,2)3/h5-8,14,17-20H,9-13H2,1-4H3/t14-,17-,18-,19-,20+,23+/m1/s1
InChIKeyMQVLAGCHROURCN-AOKMOFRFSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The IUPAC name of (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one (CID 10937105) is (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one.
What is the SMILES notation for (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The canonical SMILES for (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3Cc4ccccc4C[C@]3(C)C(=O)N1C2(C)C.
What is the InChIKey of (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The InChIKey is MQVLAGCHROURCN-AOKMOFRFSA-N. The full InChI is InChI=1S/C23H31NO2/c1-14-9-10-17-19(11-14)26-20-18-12-15-7-5-6-8-16(15)13-23(18,4)21(25)24(20)22(17,2)3/h5-8,14,17-20H,9-13H2,1-4H3/t14-,17-,18-,19-,20+,23+/m1/s1.
What are the key properties of (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
(1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one has a molecular weight of 353.51 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,9S,13S)-6,10,10,13-tetramethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one is sourced from PubChem (CID 10937105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).