N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide

C26H35N3O4 — CID 58615154

IUPACN-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
SMILESCC(=O)N[C@@]12CC[C@@H](N3CCOCC3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C26H35N3O4/c1-16(30)27-26-7-6-19(28-10-12-32-13-11-28)24-25(26)8-9-29(15-17-2-3-17)21(26)14-18-4-5-20(31)23(33-24)22(18)25/h4-5,17,19,21,24,31H,2-3,6-15H2,1H3,(H,27,30)/t19-,21-,24+,25+,26-/m1/s1
InChIKeyQDRUWLRIFAAPCI-PUKUCHAGSA-N
MW453.58 g/mol
LogP1.80
Rot. Bonds4

About N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide

N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide (PubChem CID 58615154) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
PubChem CID58615154
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
SMILESCC(=O)N[C@@]12CC[C@@H](N3CCOCC3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C26H35N3O4/c1-16(30)27-26-7-6-19(28-10-12-32-13-11-28)24-25(26)8-9-29(15-17-2-3-17)21(26)14-18-4-5-20(31)23(33-24)22(18)25/h4-5,17,19,21,24,31H,2-3,6-15H2,1H3,(H,27,30)/t19-,21-,24+,25+,26-/m1/s1
InChIKeyQDRUWLRIFAAPCI-PUKUCHAGSA-N
XLogP1.80
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide with MolForge

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Related Compounds

N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 58615151
tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate
CID 58615233
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 68867379
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-4a-(methylamino)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70691646
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
1-[(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]pyrrole-2,5-dione;methane
CID 159724458
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
1-[(4R,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]-3,4-diphenylpyrrole-2,5-dione
CID 69300180

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
The IUPAC name of N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide (CID 58615154) is N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide.
What is the SMILES notation for N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
The canonical SMILES for N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide is CC(=O)N[C@@]12CC[C@@H](N3CCOCC3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
The InChIKey is QDRUWLRIFAAPCI-PUKUCHAGSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-16(30)27-26-7-6-19(28-10-12-32-13-11-28)24-25(26)8-9-29(15-17-2-3-17)21(26)14-18-4-5-20(31)23(33-24)22(18)25/h4-5,17,19,21,24,31H,2-3,6-15H2,1H3,(H,27,30)/t19-,21-,24+,25+,26-/m1/s1.
What are the key properties of N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide has a molecular weight of 453.58 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide is sourced from PubChem (CID 58615154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).