tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate

C35H46N2O4 — CID 172783349

IUPACtert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]23CCN(CC4CC4)[C@H](Cc4cc(C5CC5)c(OCc5ccccc5)cc42)[C@]3(O)CC1
InChIInChI=1S/C35H46N2O4/c1-33(2,3)41-32(38)36-16-13-34-14-17-37(22-24-9-10-24)31(35(34,39)15-18-36)20-27-19-28(26-11-12-26)30(21-29(27)34)40-23-25-7-5-4-6-8-25/h4-8,19,21,24,26,31,39H,9-18,20,22-23H2,1-3H3/t31-,34+,35-/m1/s1
InChIKeyOOEBKRQPEBVBGI-ZCLHRBOTSA-N
MW558.76 g/mol
LogP6.18
Rot. Bonds6

About tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate

tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate (PubChem CID 172783349) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate
PubChem CID172783349
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
IUPAC Nametert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]23CCN(CC4CC4)[C@H](Cc4cc(C5CC5)c(OCc5ccccc5)cc42)[C@]3(O)CC1
InChIInChI=1S/C35H46N2O4/c1-33(2,3)41-32(38)36-16-13-34-14-17-37(22-24-9-10-24)31(35(34,39)15-18-36)20-27-19-28(26-11-12-26)30(21-29(27)34)40-23-25-7-5-4-6-8-25/h4-8,19,21,24,26,31,39H,9-18,20,22-23H2,1-3H3/t31-,34+,35-/m1/s1
InChIKeyOOEBKRQPEBVBGI-ZCLHRBOTSA-N
XLogP6.18
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate with MolForge

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Related Compounds

1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone
CID 172758871
(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
CID 172767570
1-[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-4-isocyano-3-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-pyridin-2-ylethanone
CID 167423447
[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 172851388
17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123867065
(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-12-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 122664476
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(4R,4aS,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68814116
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate (CID 172783349) is tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate is CC(C)(C)OC(=O)N1CC[C@]23CCN(CC4CC4)[C@H](Cc4cc(C5CC5)c(OCc5ccccc5)cc42)[C@]3(O)CC1.
What is the InChIKey of tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate?
The InChIKey is OOEBKRQPEBVBGI-ZCLHRBOTSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-33(2,3)41-32(38)36-16-13-34-14-17-37(22-24-9-10-24)31(35(34,39)15-18-36)20-27-19-28(26-11-12-26)30(21-29(27)34)40-23-25-7-5-4-6-8-25/h4-8,19,21,24,26,31,39H,9-18,20,22-23H2,1-3H3/t31-,34+,35-/m1/s1.
What are the key properties of tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate?
tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate has a molecular weight of 558.76 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 172783349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).