(4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

C28H31N3O4 — CID 71126471

IUPAC(4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESCc1cc2c3c(c1O)O[C@H]1C(N)=C(C(=O)Nc4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H31N3O4/c1-15-11-17-12-20-28(34)13-19(26(33)30-18-5-3-2-4-6-18)22(29)25-27(28,21(17)24(35-25)23(15)32)9-10-31(20)14-16-7-8-16/h2-6,11,16,20,25,32,34H,7-10,12-14,29H2,1H3,(H,30,33)/t20-,25+,27+,28-/m1/s1
InChIKeyIFKIFNFZKPTEMN-RAEUPJMESA-N
MW473.57 g/mol
LogP2.73
Rot. Bonds4

About (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

(4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (PubChem CID 71126471) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
PubChem CID71126471
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILESCc1cc2c3c(c1O)O[C@H]1C(N)=C(C(=O)Nc4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H31N3O4/c1-15-11-17-12-20-28(34)13-19(26(33)30-18-5-3-2-4-6-18)22(29)25-27(28,21(17)24(35-25)23(15)32)9-10-31(20)14-16-7-8-16/h2-6,11,16,20,25,32,34H,7-10,12-14,29H2,1H3,(H,30,33)/t20-,25+,27+,28-/m1/s1
InChIKeyIFKIFNFZKPTEMN-RAEUPJMESA-N
XLogP2.73
TPSA108.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide with MolForge

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Related Compounds

(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(4-methoxy-2-methylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 71129164
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718299
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(1H-indol-5-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718286
2-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71129168
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(4R,4aS,7aR,12bS)-N-[2-(1,3-benzodioxol-5-yl)phenyl]-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide;methane
CID 159979875
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
[(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate
CID 10416195
(1S,2S,17R,25R)-26-(cyclopropylmethyl)-7-methyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54171717
(4aS,6Z,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10002736
6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5149021
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 11261114

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The IUPAC name of (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide (CID 71126471) is (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.
What is the SMILES notation for (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The canonical SMILES for (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is Cc1cc2c3c(c1O)O[C@H]1C(N)=C(C(=O)Nc4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
The InChIKey is IFKIFNFZKPTEMN-RAEUPJMESA-N. The full InChI is InChI=1S/C28H31N3O4/c1-15-11-17-12-20-28(34)13-19(26(33)30-18-5-3-2-4-6-18)22(29)25-27(28,21(17)24(35-25)23(15)32)9-10-31(20)14-16-7-8-16/h2-6,11,16,20,25,32,34H,7-10,12-14,29H2,1H3,(H,30,33)/t20-,25+,27+,28-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide?
(4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methyl-N-phenyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide is sourced from PubChem (CID 71126471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).