(1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol

C21H23N3O4 — CID 42623155

IUPAC(1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
SMILES[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]ncc2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C21H23N3O4/c25-14-4-3-12-7-15-21(26)8-13-9-22-23-17(13)19-20(21,16(12)18(14)28-19)5-6-24(15,27)10-11-1-2-11/h3-4,9,11,15,19,25-26H,1-2,5-8,10H2,(H,22,23)/t15-,19+,20+,21-,24?/m1/s1
InChIKeyGPBMOHDFPTYRHT-DZHFRLNOSA-N
MW381.43 g/mol
LogP1.83
Rot. Bonds2

About (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol

(1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol (PubChem CID 42623155) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol.

Molecular Properties

Compound Name(1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
PubChem CID42623155
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
SMILES[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]ncc2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C21H23N3O4/c25-14-4-3-12-7-15-21(26)8-13-9-22-23-17(13)19-20(21,16(12)18(14)28-19)5-6-24(15,27)10-11-1-2-11/h3-4,9,11,15,19,25-26H,1-2,5-8,10H2,(H,22,23)/t15-,19+,20+,21-,24?/m1/s1
InChIKeyGPBMOHDFPTYRHT-DZHFRLNOSA-N
XLogP1.83
TPSA101.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol with MolForge

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Related Compounds

(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxymethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol
CID 87581870
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]benzamide
CID 44608564
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,7-dione
CID 169443698
(3S,4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582337
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582338
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylbenzamide
CID 44608241
(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
(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 123925993
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide
CID 44609213
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide
CID 42624140
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 141219547

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
The IUPAC name of (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol (CID 42623155) is (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol.
What is the SMILES notation for (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
The canonical SMILES for (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol is [O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]ncc2C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
The InChIKey is GPBMOHDFPTYRHT-DZHFRLNOSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-14-4-3-12-7-15-21(26)8-13-9-22-23-17(13)19-20(21,16(12)18(14)28-19)5-6-24(15,27)10-11-1-2-11/h3-4,9,11,15,19,25-26H,1-2,5-8,10H2,(H,22,23)/t15-,19+,20+,21-,24?/m1/s1.
What are the key properties of (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol?
(1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol has a molecular weight of 381.43 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R,17R)-18-(cyclopropylmethyl)-18-oxido-10-oxa-6,7-diaza-18-azoniahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol is sourced from PubChem (CID 42623155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).