2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol

C21H23N5O — CID 136661730

IUPAC2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1
InChIInChI=1S/C21H23N5O/c27-19-8-4-2-6-16(19)21-24-18-7-3-1-5-15(18)20(25-21)23-14-9-10-17-13(11-14)12-22-26-17/h1-8,13-14,17,22,26-27H,9-12H2,(H,23,24,25)
InChIKeyVDPGYGPBPNYUKL-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.06
Rot. Bonds3

About 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol

2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol (PubChem CID 136661730) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol
PubChem CID136661730
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1
InChIInChI=1S/C21H23N5O/c27-19-8-4-2-6-16(19)21-24-18-7-3-1-5-15(18)20(25-21)23-14-9-10-17-13(11-14)12-22-26-17/h1-8,13-14,17,22,26-27H,9-12H2,(H,23,24,25)
InChIKeyVDPGYGPBPNYUKL-UHFFFAOYSA-N
XLogP3.06
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol?
The IUPAC name of 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol (CID 136661730) is 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol?
The canonical SMILES for 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol is Oc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1.
What is the InChIKey of 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol?
The InChIKey is VDPGYGPBPNYUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c27-19-8-4-2-6-16(19)21-24-18-7-3-1-5-15(18)20(25-21)23-14-9-10-17-13(11-14)12-22-26-17/h1-8,13-14,17,22,26-27H,9-12H2,(H,23,24,25).
What are the key properties of 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol?
2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol has a molecular weight of 361.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol is sourced from PubChem (CID 136661730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).