(1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol

C18H21ClN4O3 — CID 171106976

IUPAC(1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol
SMILESCC1Cc2c(Cl)nc3c(ncn3[C@H]3[C@H](O)[C@H](O)[C@]4(CO)C=CC[C@H]34)c2N1
InChIInChI=1S/C18H21ClN4O3/c1-8-5-9-11(21-8)12-17(22-16(9)19)23(7-20-12)13-10-3-2-4-18(10,6-24)15(26)14(13)25/h2,4,7-8,10,13-15,21,24-26H,3,5-6H2,1H3/t8?,10-,13-,14+,15+,18+/m1/s1
InChIKeyURQGJTTYJONEFZ-OQFXVHGJSA-N
MW376.84 g/mol
LogP1.27
Rot. Bonds2

About (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol

(1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol (PubChem CID 171106976) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol
PubChem CID171106976
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol
SMILESCC1Cc2c(Cl)nc3c(ncn3[C@H]3[C@H](O)[C@H](O)[C@]4(CO)C=CC[C@H]34)c2N1
InChIInChI=1S/C18H21ClN4O3/c1-8-5-9-11(21-8)12-17(22-16(9)19)23(7-20-12)13-10-3-2-4-18(10,6-24)15(26)14(13)25/h2,4,7-8,10,13-15,21,24-26H,3,5-6H2,1H3/t8?,10-,13-,14+,15+,18+/m1/s1
InChIKeyURQGJTTYJONEFZ-OQFXVHGJSA-N
XLogP1.27
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol?
The IUPAC name of (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol (CID 171106976) is (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol.
What is the SMILES notation for (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol?
The canonical SMILES for (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol is CC1Cc2c(Cl)nc3c(ncn3[C@H]3[C@H](O)[C@H](O)[C@]4(CO)C=CC[C@H]34)c2N1.
What is the InChIKey of (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol?
The InChIKey is URQGJTTYJONEFZ-OQFXVHGJSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-8-5-9-11(21-8)12-17(22-16(9)19)23(7-20-12)13-10-3-2-4-18(10,6-24)15(26)14(13)25/h2,4,7-8,10,13-15,21,24-26H,3,5-6H2,1H3/t8?,10-,13-,14+,15+,18+/m1/s1.
What are the key properties of (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol?
(1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol has a molecular weight of 376.84 g/mol, XLogP of 1.27, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol is sourced from PubChem (CID 171106976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).