(3R)-1-[6-[[8-[(2S)-butan-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

C22H25N7O — CID 58300047

IUPAC(3R)-1-[6-[[8-[(2S)-butan-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
SMILESCC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21
InChIInChI=1S/C22H25N7O/c1-3-14(2)29-19-12-23-8-6-17(19)18-11-25-22(27-21(18)29)26-20-5-4-15(10-24-20)28-9-7-16(30)13-28/h4-6,8,10-12,14,16,30H,3,7,9,13H2,1-2H3,(H,24,25,26,27)/t14-,16+/m0/s1
InChIKeyVBKQQDIWFTTXHE-GOEBONIOSA-N
MW403.49 g/mol
LogP3.66
Rot. Bonds5

About (3R)-1-[6-[[8-[(2S)-butan-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-[(2S)-butan-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 58300047) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is (3R)-1-[6-[[8-[(2S)-butan-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-[(2S)-butan-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 CID58300047
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name(3R)-1-[6-[[8-[(2S)-butan-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
SMILESCC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21
InChIInChI=1S/C22H25N7O/c1-3-14(2)29-19-12-23-8-6-17(19)18-11-25-22(27-21(18)29)26-20-5-4-15(10-24-20)28-9-7-16(30)13-28/h4-6,8,10-12,14,16,30H,3,7,9,13H2,1-2H3,(H,24,25,26,27)/t14-,16+/m0/s1
InChIKeyVBKQQDIWFTTXHE-GOEBONIOSA-N
XLogP3.66
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[6-[[8-[(2S)-butan-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[8-[(2S)-butan-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-[(2S)-butan-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 58300047) is (3R)-1-[6-[[8-[(2S)-butan-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-[(2S)-butan-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-[(2S)-butan-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 CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21.
What is the InChIKey of (3R)-1-[6-[[8-[(2S)-butan-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 VBKQQDIWFTTXHE-GOEBONIOSA-N. The full InChI is InChI=1S/C22H25N7O/c1-3-14(2)29-19-12-23-8-6-17(19)18-11-25-22(27-21(18)29)26-20-5-4-15(10-24-20)28-9-7-16(30)13-28/h4-6,8,10-12,14,16,30H,3,7,9,13H2,1-2H3,(H,24,25,26,27)/t14-,16+/m0/s1.
What are the key properties of (3R)-1-[6-[[8-[(2S)-butan-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-[(2S)-butan-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 403.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[8-[(2S)-butan-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 58300047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).