(1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride

C19H32Cl2N4O2 — CID 154925026

IUPAC(1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
SMILESCc1nc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)nc2c1CCCC2.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-13-14-4-2-3-5-15(14)22-18(21-13)23-9-6-19(7-10-23)16(24)12-17(19)25-11-8-20;;/h16-17,24H,2-12,20H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyFBYSUSUBZHAERZ-LWPKXAGOSA-N
MW419.40 g/mol
LogP2.20
Rot. Bonds4

About (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride

(1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride (PubChem CID 154925026) has the molecular formula C19H32Cl2N4O2 and a molecular weight of 419.40 g/mol. Its IUPAC name is (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
PubChem CID154925026
Molecular FormulaC19H32Cl2N4O2
Molecular Weight419.40 g/mol
Exact Mass418.19
IUPAC Name(1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
SMILESCc1nc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)nc2c1CCCC2.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-13-14-4-2-3-5-15(14)22-18(21-13)23-9-6-19(7-10-23)16(24)12-17(19)25-11-8-20;;/h16-17,24H,2-12,20H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyFBYSUSUBZHAERZ-LWPKXAGOSA-N
XLogP2.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride (CID 154925026) is (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride.
What is the SMILES notation for (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The canonical SMILES for (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride is Cc1nc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)nc2c1CCCC2.Cl.Cl.
What is the InChIKey of (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The InChIKey is FBYSUSUBZHAERZ-LWPKXAGOSA-N. The full InChI is InChI=1S/C19H30N4O2.2ClH/c1-13-14-4-2-3-5-15(14)22-18(21-13)23-9-6-19(7-10-23)16(24)12-17(19)25-11-8-20;;/h16-17,24H,2-12,20H2,1H3;2*1H/t16-,17+;;/m1../s1.
What are the key properties of (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
(1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride has a molecular weight of 419.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-(2-aminoethoxy)-7-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride is sourced from PubChem (CID 154925026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).