methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate

About methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate

methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate (PubChem CID 145429330) has the molecular formula C41H63N3O3 and a molecular weight of 645.97 g/mol. Its IUPAC name is methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate.

Molecular Properties

Compound Name	methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate
PubChem CID	145429330
Molecular Formula	C41H63N3O3
Molecular Weight	645.97 g/mol
Exact Mass	645.49
IUPAC Name	methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate
SMILES	COC(=O)c1ccc(C2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C(=O)NCCN(C)C)CC[C@@]5(C)[C@]4(C)CC[C@]34NC24C)cc1
InChI	InChI=1S/C41H63N3O3/c1-26(2)29-16-19-40(35(46)42-24-25-44(7)8)22-20-36(3)31(33(29)40)14-15-32-37(36,4)21-23-41-38(32,5)18-17-30(39(41,6)43-41)27-10-12-28(13-11-27)34(45)47-9/h10-13,26,29-33,43H,14-25H2,1-9H3,(H,42,46)/t29-,30?,31+,32-,33+,36+,37+,38+,39?,40-,41-/m0/s1
InChIKey	MOWJLZYKCLMLFS-LUWHAGJRSA-N
XLogP	7.43
TPSA	80.58 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.97
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate?

The IUPAC name of methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate (CID 145429330) is methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate.

What is the SMILES notation for methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate?

The canonical SMILES for methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate is COC(=O)c1ccc(C2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C(=O)NCCN(C)C)CC[C@@]5(C)[C@]4(C)CC[C@]34NC24C)cc1.

What is the InChIKey of methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate?

The InChIKey is MOWJLZYKCLMLFS-LUWHAGJRSA-N. The full InChI is InChI=1S/C41H63N3O3/c1-26(2)29-16-19-40(35(46)42-24-25-44(7)8)22-20-36(3)31(33(29)40)14-15-32-37(36,4)21-23-41-38(32,5)18-17-30(39(41,6)43-41)27-10-12-28(13-11-27)34(45)47-9/h10-13,26,29-33,43H,14-25H2,1-9H3,(H,42,46)/t29-,30?,31+,32-,33+,36+,37+,38+,39?,40-,41-/m0/s1.

What are the key properties of methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate?

methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate has a molecular weight of 645.97 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate is sourced from PubChem (CID 145429330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).