benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine

C63H101ClN2O8 — CID 160700725

IUPACbenzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
SMILESCC(C)CCO.CC(C)CCOCCl.CC(C)CCOCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.CC(C)CCOCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H41NO4.C22H35NO2.C6H13ClO.C5H12O/c1-22(2)15-17-33-21-35-26-14-13-24-18-25-12-8-5-9-16-30(3,27(24)19-26)28(25)31-29(32)34-20-23-10-6-4-7-11-23;1-16(2)10-12-24-15-25-19-9-8-17-13-18-7-5-4-6-11-22(3,21(18)23)20(17)14-19;1-6(2)3-4-8-5-7;1-5(2)3-4-6/h4,6-7,10-11,13-14,19,22,25,28H,5,8-9,12,15-18,20-21H2,1-3H3,(H,31,32);8-9,14,16,18,21H,4-7,10-13,15,23H2,1-3H3;6H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t25-,28-,30+;18-,21-,22+;;/m00../s1
InChIKeyRQORFBIBFKNDLH-BTQJXERCSA-N
MW1049.96 g/mol
LogP14.85
Rot. Bonds21

About benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine

benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine (PubChem CID 160700725) has the molecular formula C63H101ClN2O8 and a molecular weight of 1049.96 g/mol. Its IUPAC name is benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine.

Molecular Properties

Compound Namebenzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
PubChem CID160700725
Molecular FormulaC63H101ClN2O8
Molecular Weight1049.96 g/mol
Exact Mass1048.72
IUPAC Namebenzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
SMILESCC(C)CCO.CC(C)CCOCCl.CC(C)CCOCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.CC(C)CCOCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H41NO4.C22H35NO2.C6H13ClO.C5H12O/c1-22(2)15-17-33-21-35-26-14-13-24-18-25-12-8-5-9-16-30(3,27(24)19-26)28(25)31-29(32)34-20-23-10-6-4-7-11-23;1-16(2)10-12-24-15-25-19-9-8-17-13-18-7-5-4-6-11-22(3,21(18)23)20(17)14-19;1-6(2)3-4-8-5-7;1-5(2)3-4-6/h4,6-7,10-11,13-14,19,22,25,28H,5,8-9,12,15-18,20-21H2,1-3H3,(H,31,32);8-9,14,16,18,21H,4-7,10-13,15,23H2,1-3H3;6H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t25-,28-,30+;18-,21-,22+;;/m00../s1
InChIKeyRQORFBIBFKNDLH-BTQJXERCSA-N
XLogP14.85
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.96
LogP ≤ 514.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine 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 benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
The IUPAC name of benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine (CID 160700725) is benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine.
What is the SMILES notation for benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
The canonical SMILES for benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine is CC(C)CCO.CC(C)CCOCCl.CC(C)CCOCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.CC(C)CCOCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
The InChIKey is RQORFBIBFKNDLH-BTQJXERCSA-N. The full InChI is InChI=1S/C30H41NO4.C22H35NO2.C6H13ClO.C5H12O/c1-22(2)15-17-33-21-35-26-14-13-24-18-25-12-8-5-9-16-30(3,27(24)19-26)28(25)31-29(32)34-20-23-10-6-4-7-11-23;1-16(2)10-12-24-15-25-19-9-8-17-13-18-7-5-4-6-11-22(3,21(18)23)20(17)14-19;1-6(2)3-4-8-5-7;1-5(2)3-4-6/h4,6-7,10-11,13-14,19,22,25,28H,5,8-9,12,15-18,20-21H2,1-3H3,(H,31,32);8-9,14,16,18,21H,4-7,10-13,15,23H2,1-3H3;6H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t25-,28-,30+;18-,21-,22+;;/m00../s1.
What are the key properties of benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine has a molecular weight of 1049.96 g/mol, XLogP of 14.85, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)-15-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]carbamate;1-(chloromethoxy)-3-methylbutane;3-methylbutan-1-ol;(1R,9S,15S)-1-methyl-4-(3-methylbutoxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine is sourced from PubChem (CID 160700725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).