[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

C27H35ClN4O3 — CID 142790649

IUPAC[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
SMILESNC(=O)C(c1cncnc1)[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.[Cl-]
InChIInChI=1S/C27H34N4O3.ClH/c28-25(32)24(21-16-29-19-30-17-21)31-14-10-20(11-15-31)23(18-31)34-26(33)27(12-6-1-2-7-13-27)22-8-4-3-5-9-22;/h3-5,8-9,16-17,19-20,23-24H,1-2,6-7,10-15,18H2,(H-,28,32);1H/t20?,23-,24?,31?;/m0./s1
InChIKeyDPAJXNORBXPMJC-JCMATTMFSA-N
MW499.06 g/mol
LogP0.45
Rot. Bonds6

About [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (PubChem CID 142790649) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

Molecular Properties

Compound Name[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
PubChem CID142790649
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC Name[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
SMILESNC(=O)C(c1cncnc1)[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.[Cl-]
InChIInChI=1S/C27H34N4O3.ClH/c28-25(32)24(21-16-29-19-30-17-21)31-14-10-20(11-15-31)23(18-31)34-26(33)27(12-6-1-2-7-13-27)22-8-4-3-5-9-22;/h3-5,8-9,16-17,19-20,23-24H,1-2,6-7,10-15,18H2,(H-,28,32);1H/t20?,23-,24?,31?;/m0./s1
InChIKeyDPAJXNORBXPMJC-JCMATTMFSA-N
XLogP0.45
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87650421
[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67310398
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 53311181
[(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 157166479
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
CID 87456901
[1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 87242824
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87351223
[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67310760
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
[(3R)-1-[2-[(4-cyanophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67027752
[(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348378
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87457101

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (CID 142790649) is [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.
What is the SMILES notation for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The canonical SMILES for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is NC(=O)C(c1cncnc1)[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.[Cl-].
What is the InChIKey of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The InChIKey is DPAJXNORBXPMJC-JCMATTMFSA-N. The full InChI is InChI=1S/C27H34N4O3.ClH/c28-25(32)24(21-16-29-19-30-17-21)31-14-10-20(11-15-31)23(18-31)34-26(33)27(12-6-1-2-7-13-27)22-8-4-3-5-9-22;/h3-5,8-9,16-17,19-20,23-24H,1-2,6-7,10-15,18H2,(H-,28,32);1H/t20?,23-,24?,31?;/m0./s1.
What are the key properties of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride has a molecular weight of 499.06 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is sourced from PubChem (CID 142790649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).