(3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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

C21H23N7O2 — CID 58299934

IUPAC(3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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
SMILESC[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21
InChIInChI=1S/C21H23N7O2/c1-13(12-29)28-18-10-22-6-4-16(18)17-9-24-21(26-20(17)28)25-19-3-2-14(8-23-19)27-7-5-15(30)11-27/h2-4,6,8-10,13,15,29-30H,5,7,11-12H2,1H3,(H,23,24,25,26)/t13-,15-/m1/s1
InChIKeyNDAXECODAQNVCY-UKRRQHHQSA-N
MW405.46 g/mol
LogP2.24
Rot. Bonds5

About (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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-[(2R)-1-hydroxypropan-2-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 58299934) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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-[(2R)-1-hydroxypropan-2-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 CID58299934
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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
SMILESC[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21
InChIInChI=1S/C21H23N7O2/c1-13(12-29)28-18-10-22-6-4-16(18)17-9-24-21(26-20(17)28)25-19-3-2-14(8-23-19)27-7-5-15(30)11-27/h2-4,6,8-10,13,15,29-30H,5,7,11-12H2,1H3,(H,23,24,25,26)/t13-,15-/m1/s1
InChIKeyNDAXECODAQNVCY-UKRRQHHQSA-N
XLogP2.24
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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-[(2R)-1-hydroxypropan-2-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-[(2R)-1-hydroxypropan-2-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 58299934) is (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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-[(2R)-1-hydroxypropan-2-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-[(2R)-1-hydroxypropan-2-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 C[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21.
What is the InChIKey of (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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 NDAXECODAQNVCY-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-13(12-29)28-18-10-22-6-4-16(18)17-9-24-21(26-20(17)28)25-19-3-2-14(8-23-19)27-7-5-15(30)11-27/h2-4,6,8-10,13,15,29-30H,5,7,11-12H2,1H3,(H,23,24,25,26)/t13-,15-/m1/s1.
What are the key properties of (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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-[(2R)-1-hydroxypropan-2-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 405.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-2-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 58299934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).