carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol

C23H30N2O5 — CID 158841580

IUPACcarbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol
SMILESC[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]45OCCO[C@@]34Nc3ccccc35)C[C@@H]2CC[C@@H]1O.O=C=O
InChIInChI=1S/C22H30N2O3.CO2/c1-14-16-12-20-22-21(26-10-11-27-22,17-4-2-3-5-18(17)23-22)8-9-24(20)13-15(16)6-7-19(14)25;2-1-3/h2-5,14-16,19-20,23,25H,6-13H2,1H3;/t14-,15+,16-,19+,20+,21+,22+;/m1./s1
InChIKeyIYHSAPHCIBOSHX-ZRKCYNEGSA-N
MW414.50 g/mol
LogP1.97
Rot. Bonds

About carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol

carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol (PubChem CID 158841580) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol.

Molecular Properties

Compound Namecarbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol
PubChem CID158841580
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namecarbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol
SMILESC[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]45OCCO[C@@]34Nc3ccccc35)C[C@@H]2CC[C@@H]1O.O=C=O
InChIInChI=1S/C22H30N2O3.CO2/c1-14-16-12-20-22-21(26-10-11-27-22,17-4-2-3-5-18(17)23-22)8-9-24(20)13-15(16)6-7-19(14)25;2-1-3/h2-5,14-16,19-20,23,25H,6-13H2,1H3;/t14-,15+,16-,19+,20+,21+,22+;/m1./s1
InChIKeyIYHSAPHCIBOSHX-ZRKCYNEGSA-N
XLogP1.97
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol?
The IUPAC name of carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol (CID 158841580) is carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol.
What is the SMILES notation for carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol?
The canonical SMILES for carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol is C[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]45OCCO[C@@]34Nc3ccccc35)C[C@@H]2CC[C@@H]1O.O=C=O.
What is the InChIKey of carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol?
The InChIKey is IYHSAPHCIBOSHX-ZRKCYNEGSA-N. The full InChI is InChI=1S/C22H30N2O3.CO2/c1-14-16-12-20-22-21(26-10-11-27-22,17-4-2-3-5-18(17)23-22)8-9-24(20)13-15(16)6-7-19(14)25;2-1-3/h2-5,14-16,19-20,23,25H,6-13H2,1H3;/t14-,15+,16-,19+,20+,21+,22+;/m1./s1.
What are the key properties of carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol?
carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol has a molecular weight of 414.50 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(1S,2S,4S,5R,6S,9R,14S)-5-methyl-22,25-dioxa-11,21-diazahexacyclo[12.7.4.01,14.02,11.04,9.015,20]pentacosa-15,17,19-trien-6-ol is sourced from PubChem (CID 158841580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).