1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid

C28H34N2O6 — CID 11591320

IUPAC1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)/C=C2\CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1
InChIInChI=1S/C28H34N2O6/c31-20-6-5-17-12-21-28(35)8-7-18(13-22(32)30-10-1-2-19(15-30)26(33)34)25-27(28,23(17)24(20)36-25)9-11-29(21)14-16-3-4-16/h5-6,13,16,19,21,25,31,35H,1-4,7-12,14-15H2,(H,33,34)/b18-13+/t19?,21-,25+,27+,28-/m1/s1
InChIKeyREXDCJKVYWJECE-SAVOHVNSSA-N
MW494.59 g/mol
LogP2.21
Rot. Bonds4

About 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid

1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid (PubChem CID 11591320) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid
PubChem CID11591320
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)/C=C2\CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1
InChIInChI=1S/C28H34N2O6/c31-20-6-5-17-12-21-28(35)8-7-18(13-22(32)30-10-1-2-19(15-30)26(33)34)25-27(28,23(17)24(20)36-25)9-11-29(21)14-16-3-4-16/h5-6,13,16,19,21,25,31,35H,1-4,7-12,14-15H2,(H,33,34)/b18-13+/t19?,21-,25+,27+,28-/m1/s1
InChIKeyREXDCJKVYWJECE-SAVOHVNSSA-N
XLogP2.21
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

methyl (2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetate
CID 58615107
(4R,4aS,7Z,12bS)-3-(cyclopropylmethyl)-7-(2-hydroxyethylidene)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 58615120
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(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)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(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;iodomethane
CID 67533950
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 90979804
(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;sulfuric acid
CID 175081550
(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;benzoic acid
CID 69278177
2-chloro-1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]ethanone
CID 156801162
(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
(1R,4R,12R,16S)-3-(cyclopropylmethyl)-9,16-dihydroxy-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 86280262

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid (CID 11591320) is 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)/C=C2\CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1.
What is the InChIKey of 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid?
The InChIKey is REXDCJKVYWJECE-SAVOHVNSSA-N. The full InChI is InChI=1S/C28H34N2O6/c31-20-6-5-17-12-21-28(35)8-7-18(13-22(32)30-10-1-2-19(15-30)26(33)34)25-27(28,23(17)24(20)36-25)9-11-29(21)14-16-3-4-16/h5-6,13,16,19,21,25,31,35H,1-4,7-12,14-15H2,(H,33,34)/b18-13+/t19?,21-,25+,27+,28-/m1/s1.
What are the key properties of 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid?
1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 11591320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).