N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride

C22H31Cl2N5O2 — CID 171325582

IUPACN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(Cn1cnc2ccccc2c1=O)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(13-26-14-25-18-6-2-1-5-17(18)22(26)29)24-12-20-16-9-15(10-23-11-16)19-7-3-4-8-27(19)20;;/h1-2,5-6,14-16,19-20,23H,3-4,7-13H2,(H,24,28);2*1H/t15-,16+,19+,20+;;/m1../s1
InChIKeyGNBKLWGGEBZIEQ-DYJNJINUSA-N
MW468.43 g/mol
LogP1.82
Rot. Bonds4

About N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride (PubChem CID 171325582) has the molecular formula C22H31Cl2N5O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride
PubChem CID171325582
Molecular FormulaC22H31Cl2N5O2
Molecular Weight468.43 g/mol
Exact Mass467.19
IUPAC NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(Cn1cnc2ccccc2c1=O)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(13-26-14-25-18-6-2-1-5-17(18)22(26)29)24-12-20-16-9-15(10-23-11-16)19-7-3-4-8-27(19)20;;/h1-2,5-6,14-16,19-20,23H,3-4,7-13H2,(H,24,28);2*1H/t15-,16+,19+,20+;;/m1../s1
InChIKeyGNBKLWGGEBZIEQ-DYJNJINUSA-N
XLogP1.82
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride?
The IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride (CID 171325582) is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride?
The canonical SMILES for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride is Cl.Cl.O=C(Cn1cnc2ccccc2c1=O)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21.
What is the InChIKey of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride?
The InChIKey is GNBKLWGGEBZIEQ-DYJNJINUSA-N. The full InChI is InChI=1S/C22H29N5O2.2ClH/c28-21(13-26-14-25-18-6-2-1-5-17(18)22(26)29)24-12-20-16-9-15(10-23-11-16)19-7-3-4-8-27(19)20;;/h1-2,5-6,14-16,19-20,23H,3-4,7-13H2,(H,24,28);2*1H/t15-,16+,19+,20+;;/m1../s1.
What are the key properties of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride?
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride is sourced from PubChem (CID 171325582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).