chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate

C30H40ClNO6 — CID 145271311

IUPACchloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate
SMILESCOC1C(C(C)(O)C(C)(C)C)CC2C3N(CC4CC4)CC34Cc3ccc(OC(=O)OCCl)c5c3C2(C4)[C@H]1O5
InChIInChI=1S/C30H40ClNO6/c1-27(2,3)28(4,34)18-10-19-24-29(14-32(24)12-16-6-7-16)11-17-8-9-20(37-26(33)36-15-31)23-21(17)30(19,13-29)25(38-23)22(18)35-5/h8-9,16,18-19,22,24-25,34H,6-7,10-15H2,1-5H3/t18?,19?,22?,24?,25-,28?,29?,30?/m0/s1
InChIKeyGIYBTBVZGFMRQK-JWOVKARESA-N
MW546.10 g/mol
LogP4.89
Rot. Bonds6

About chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate

chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate (PubChem CID 145271311) has the molecular formula C30H40ClNO6 and a molecular weight of 546.10 g/mol. Its IUPAC name is chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate.

Molecular Properties

Compound Namechloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate
PubChem CID145271311
Molecular FormulaC30H40ClNO6
Molecular Weight546.10 g/mol
Exact Mass545.25
IUPAC Namechloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate
SMILESCOC1C(C(C)(O)C(C)(C)C)CC2C3N(CC4CC4)CC34Cc3ccc(OC(=O)OCCl)c5c3C2(C4)[C@H]1O5
InChIInChI=1S/C30H40ClNO6/c1-27(2,3)28(4,34)18-10-19-24-29(14-32(24)12-16-6-7-16)11-17-8-9-20(37-26(33)36-15-31)23-21(17)30(19,13-29)25(38-23)22(18)35-5/h8-9,16,18-19,22,24-25,34H,6-7,10-15H2,1-5H3/t18?,19?,22?,24?,25-,28?,29?,30?/m0/s1
InChIKeyGIYBTBVZGFMRQK-JWOVKARESA-N
XLogP4.89
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.10
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate 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

(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 155462729
[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane
CID 143836113
CID 144582125
CID 144582125
(2S)-2-[(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672894
(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672902
(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 155439287
[(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] [(1S,2S,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] carbonate
CID 59384208
(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a-propyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 129151198
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] propyl carbonate
CID 10007824
(6S,7aR)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
CID 143747762
(1S,2S,6R,14R,16R,17S)-5-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11-triene-11-carboxamide
CID 168763264
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
CID 158184424

Frequently Asked Questions

What is the IUPAC name of chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate?
The IUPAC name of chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate (CID 145271311) is chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate.
What is the SMILES notation for chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate?
The canonical SMILES for chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate is COC1C(C(C)(O)C(C)(C)C)CC2C3N(CC4CC4)CC34Cc3ccc(OC(=O)OCCl)c5c3C2(C4)[C@H]1O5.
What is the InChIKey of chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate?
The InChIKey is GIYBTBVZGFMRQK-JWOVKARESA-N. The full InChI is InChI=1S/C30H40ClNO6/c1-27(2,3)28(4,34)18-10-19-24-29(14-32(24)12-16-6-7-16)11-17-8-9-20(37-26(33)36-15-31)23-21(17)30(19,13-29)25(38-23)22(18)35-5/h8-9,16,18-19,22,24-25,34H,6-7,10-15H2,1-5H3/t18?,19?,22?,24?,25-,28?,29?,30?/m0/s1.
What are the key properties of chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate?
chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate has a molecular weight of 546.10 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate is sourced from PubChem (CID 145271311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).