(3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol

C22H23N7O2 — CID 58299671

IUPAC(3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nc2)C1
InChIInChI=1S/C22H23N7O2/c30-16-4-7-28(12-16)14-1-2-20(24-9-14)26-22-25-10-18-17-3-6-23-11-19(17)29(21(18)27-22)15-5-8-31-13-15/h1-3,6,9-11,15-16,30H,4-5,7-8,12-13H2,(H,24,25,26,27)/t15-,16+/m0/s1
InChIKeyLGXOHAYRPOPZFR-JKSUJKDBSA-N
MW417.47 g/mol
LogP2.65
Rot. Bonds4

About (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol

(3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol (PubChem CID 58299671) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
PubChem CID58299671
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nc2)C1
InChIInChI=1S/C22H23N7O2/c30-16-4-7-28(12-16)14-1-2-20(24-9-14)26-22-25-10-18-17-3-6-23-11-19(17)29(21(18)27-22)15-5-8-31-13-15/h1-3,6,9-11,15-16,30H,4-5,7-8,12-13H2,(H,24,25,26,27)/t15-,16+/m0/s1
InChIKeyLGXOHAYRPOPZFR-JKSUJKDBSA-N
XLogP2.65
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol (CID 58299671) is (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol is O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nc2)C1.
What is the InChIKey of (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
The InChIKey is LGXOHAYRPOPZFR-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H23N7O2/c30-16-4-7-28(12-16)14-1-2-20(24-9-14)26-22-25-10-18-17-3-6-23-11-19(17)29(21(18)27-22)15-5-8-31-13-15/h1-3,6,9-11,15-16,30H,4-5,7-8,12-13H2,(H,24,25,26,27)/t15-,16+/m0/s1.
What are the key properties of (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol?
(3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol has a molecular weight of 417.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 58299671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).