3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide

C22H26N2O4 — CID 123548782

IUPAC3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide
SMILESNC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C5N(CC6CC6)CC5(C2)CC314
InChIInChI=1S/C22H26N2O4/c23-18(26)13-4-3-12-7-20-9-21-15(12)16(13)28-17(21)14(25)5-6-22(21,27)19(20)24(10-20)8-11-1-2-11/h3-4,11,14,17,19,25,27H,1-2,5-10H2,(H2,23,26)
InChIKeyBXFMIFCJHCJIQV-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.71
Rot. Bonds3

About 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide

3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide (PubChem CID 123548782) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide
PubChem CID123548782
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide
SMILESNC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C5N(CC6CC6)CC5(C2)CC314
InChIInChI=1S/C22H26N2O4/c23-18(26)13-4-3-12-7-20-9-21-15(12)16(13)28-17(21)14(25)5-6-22(21,27)19(20)24(10-20)8-11-1-2-11/h3-4,11,14,17,19,25,27H,1-2,5-10H2,(H2,23,26)
InChIKeyBXFMIFCJHCJIQV-UHFFFAOYSA-N
XLogP0.71
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide with MolForge

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Related Compounds

3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054725
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;hydrochloride
CID 42623317
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 10021946
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615199
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[[(2R)-2-methoxy-2-phenylacetyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615228
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[(4-methylsulfanylbenzoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615119
(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxolane]-9-carboxamide
CID 161375929
(4R,4aS,7R,7aR,12bS)-7-(2H-benzotriazole-5-carbonylamino)-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615227
3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide;3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;yttrium
CID 159903417
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide?
The IUPAC name of 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide (CID 123548782) is 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide.
What is the SMILES notation for 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide?
The canonical SMILES for 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide is NC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C5N(CC6CC6)CC5(C2)CC314.
What is the InChIKey of 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide?
The InChIKey is BXFMIFCJHCJIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c23-18(26)13-4-3-12-7-20-9-21-15(12)16(13)28-17(21)14(25)5-6-22(21,27)19(20)24(10-20)8-11-1-2-11/h3-4,11,14,17,19,25,27H,1-2,5-10H2,(H2,23,26).
What are the key properties of 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide?
3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide is sourced from PubChem (CID 123548782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).