2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol

C23H26N6O — CID 136592244

IUPAC2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cnn3c2nc(C2C[C@H]4CC[C@@H](C2)N4)c2cc[nH]c23)cn1
InChIInChI=1S/C23H26N6O/c1-23(2,30)19-6-3-13(11-25-19)18-12-26-29-21-17(7-8-24-21)20(28-22(18)29)14-9-15-4-5-16(10-14)27-15/h3,6-8,11-12,14-16,24,27,30H,4-5,9-10H2,1-2H3/t14?,15-,16+
InChIKeyCGEAKSKGQFPIKO-MQVJKMGUSA-N
MW402.50 g/mol
LogP3.50
Rot. Bonds3

About 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol

2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol (PubChem CID 136592244) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol
PubChem CID136592244
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cnn3c2nc(C2C[C@H]4CC[C@@H](C2)N4)c2cc[nH]c23)cn1
InChIInChI=1S/C23H26N6O/c1-23(2,30)19-6-3-13(11-25-19)18-12-26-29-21-17(7-8-24-21)20(28-22(18)29)14-9-15-4-5-16(10-14)27-15/h3,6-8,11-12,14-16,24,27,30H,4-5,9-10H2,1-2H3/t14?,15-,16+
InChIKeyCGEAKSKGQFPIKO-MQVJKMGUSA-N
XLogP3.50
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol (CID 136592244) is 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(-c2cnn3c2nc(C2C[C@H]4CC[C@@H](C2)N4)c2cc[nH]c23)cn1.
What is the InChIKey of 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is CGEAKSKGQFPIKO-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H26N6O/c1-23(2,30)19-6-3-13(11-25-19)18-12-26-29-21-17(7-8-24-21)20(28-22(18)29)14-9-15-4-5-16(10-14)27-15/h3,6-8,11-12,14-16,24,27,30H,4-5,9-10H2,1-2H3/t14?,15-,16+.
What are the key properties of 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol?
2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 402.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 136592244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).