3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride

C36H45Cl2N5O4 — CID 135389332

IUPAC3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride
SMILESCC12CCC(C(=O)O)(CC1OCCN1CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC1)C2(C)C.Cl
InChIInChI=1S/C36H44ClN5O4.ClH/c1-34(2)35(3)12-13-36(34,32(43)44)21-29(35)45-19-18-41-14-16-42(17-15-41)31-28-10-6-24-20-26(46-22-23-4-7-25(37)8-5-23)9-11-27(24)30(28)39-33(38)40-31;/h4-5,7-9,11,20,29H,6,10,12-19,21-22H2,1-3H3,(H,43,44)(H2,38,39,40);1H
InChIKeyUCUGLIZOKMHZJO-UHFFFAOYSA-N
MW682.69 g/mol
LogP6.29
Rot. Bonds9

About 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride

3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride (PubChem CID 135389332) has the molecular formula C36H45Cl2N5O4 and a molecular weight of 682.69 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride
PubChem CID135389332
Molecular FormulaC36H45Cl2N5O4
Molecular Weight682.69 g/mol
Exact Mass681.28
IUPAC Name3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride
SMILESCC12CCC(C(=O)O)(CC1OCCN1CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC1)C2(C)C.Cl
InChIInChI=1S/C36H44ClN5O4.ClH/c1-34(2)35(3)12-13-36(34,32(43)44)21-29(35)45-19-18-41-14-16-42(17-15-41)31-28-10-6-24-20-26(46-22-23-4-7-25(37)8-5-23)9-11-27(24)30(28)39-33(38)40-31;/h4-5,7-9,11,20,29H,6,10,12-19,21-22H2,1-3H3,(H,43,44)(H2,38,39,40);1H
InChIKeyUCUGLIZOKMHZJO-UHFFFAOYSA-N
XLogP6.29
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride (CID 135389332) is 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride is CC12CCC(C(=O)O)(CC1OCCN1CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC1)C2(C)C.Cl.
What is the InChIKey of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride?
The InChIKey is UCUGLIZOKMHZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O4.ClH/c1-34(2)35(3)12-13-36(34,32(43)44)21-29(35)45-19-18-41-14-16-42(17-15-41)31-28-10-6-24-20-26(46-22-23-4-7-25(37)8-5-23)9-11-27(24)30(28)39-33(38)40-31;/h4-5,7-9,11,20,29H,6,10,12-19,21-22H2,1-3H3,(H,43,44)(H2,38,39,40);1H.
What are the key properties of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride?
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride has a molecular weight of 682.69 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 135389332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).