(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C22H30N2O7 — CID 25287817

IUPAC(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C22H30N2O7/c1-12-6-8-13(9-7-12)24-14(25)10-11-23-19(26)17-15-16(29-21(2,3)28-15)18-20(27-17)31-22(4,5)30-18/h6-9,15-18,20H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t15-,16-,17+,18+,20-/m0/s1
InChIKeyIXNXMPGKKJPONP-IPLXSBJHSA-N
MW434.49 g/mol
LogP1.84
Rot. Bonds5

About (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 25287817) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID25287817
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C22H30N2O7/c1-12-6-8-13(9-7-12)24-14(25)10-11-23-19(26)17-15-16(29-21(2,3)28-15)18-20(27-17)31-22(4,5)30-18/h6-9,15-18,20H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t15-,16-,17+,18+,20-/m0/s1
InChIKeyIXNXMPGKKJPONP-IPLXSBJHSA-N
XLogP1.84
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 25287817) is (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is Cc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is IXNXMPGKKJPONP-IPLXSBJHSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-12-6-8-13(9-7-12)24-14(25)10-11-23-19(26)17-15-16(29-21(2,3)28-15)18-20(27-17)31-22(4,5)30-18/h6-9,15-18,20H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t15-,16-,17+,18+,20-/m0/s1.
What are the key properties of (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 25287817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).