tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate

C32H39N3O6 — CID 24822298

IUPACtert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C32H39N3O6/c1-30(2,3)41-29(38)33-21-9-6-19(7-10-21)28(37)34-22-12-13-32(39)24-16-20-8-11-23(36)26-25(20)31(32,27(22)40-26)14-15-35(24)17-18-4-5-18/h6-11,18,22,24,27,36,39H,4-5,12-17H2,1-3H3,(H,33,38)(H,34,37)/t22-,24-,27+,31+,32-/m1/s1
InChIKeyRGKLBBLQXCRDJL-HKJMSVEDSA-N
MW561.68 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate (PubChem CID 24822298) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate
PubChem CID24822298
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Nametert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C32H39N3O6/c1-30(2,3)41-29(38)33-21-9-6-19(7-10-21)28(37)34-22-12-13-32(39)24-16-20-8-11-23(36)26-25(20)31(32,27(22)40-26)14-15-35(24)17-18-4-5-18/h6-11,18,22,24,27,36,39H,4-5,12-17H2,1-3H3,(H,33,38)(H,34,37)/t22-,24-,27+,31+,32-/m1/s1
InChIKeyRGKLBBLQXCRDJL-HKJMSVEDSA-N
XLogP4.10
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate (CID 24822298) is tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.
What is the InChIKey of tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate?
The InChIKey is RGKLBBLQXCRDJL-HKJMSVEDSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-30(2,3)41-29(38)33-21-9-6-19(7-10-21)28(37)34-22-12-13-32(39)24-16-20-8-11-23(36)26-25(20)31(32,27(22)40-26)14-15-35(24)17-18-4-5-18/h6-11,18,22,24,27,36,39H,4-5,12-17H2,1-3H3,(H,33,38)(H,34,37)/t22-,24-,27+,31+,32-/m1/s1.
What are the key properties of tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 4.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 24822298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).