(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

C29H29N3O5 — CID 54718286

IUPAC(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
SMILESO=C(Nc1ccc2[nH]ccc2c1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIInChI=1S/C29H29N3O5/c33-21-6-3-17-12-22-29(36)13-19(27(35)31-18-4-5-20-16(11-18)7-9-30-20)24(34)26-28(29,23(17)25(21)37-26)8-10-32(22)14-15-1-2-15/h3-7,9,11,15,22,26,30,33-34,36H,1-2,8,10,12-14H2,(H,31,35)/t22-,26+,28+,29-/m1/s1
InChIKeyJVWYRTCXEONBFV-KFDULEKRSA-N
MW499.57 g/mol
LogP3.50
Rot. Bonds4

About (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

(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 (PubChem CID 54718286) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54718286
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name(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
SMILESO=C(Nc1ccc2[nH]ccc2c1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIInChI=1S/C29H29N3O5/c33-21-6-3-17-12-22-29(36)13-19(27(35)31-18-4-5-20-16(11-18)7-9-30-20)24(34)26-28(29,23(17)25(21)37-26)8-10-32(22)14-15-1-2-15/h3-7,9,11,15,22,26,30,33-34,36H,1-2,8,10,12-14H2,(H,31,35)/t22-,26+,28+,29-/m1/s1
InChIKeyJVWYRTCXEONBFV-KFDULEKRSA-N
XLogP3.50
TPSA118.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-[4-(dimethylamino)phenyl]-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718276
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)-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,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)-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
(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
(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
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc2[nH]ccc2c1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1.
What is the InChIKey of (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?
The InChIKey is JVWYRTCXEONBFV-KFDULEKRSA-N. The full InChI is InChI=1S/C29H29N3O5/c33-21-6-3-17-12-22-29(36)13-19(27(35)31-18-4-5-20-16(11-18)7-9-30-20)24(34)26-28(29,23(17)25(21)37-26)8-10-32(22)14-15-1-2-15/h3-7,9,11,15,22,26,30,33-34,36H,1-2,8,10,12-14H2,(H,31,35)/t22-,26+,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.57 g/mol, XLogP of 3.50, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54718286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).